BDMAEE – Page 148

2,4,5-Trichloroaniline

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	0701
Molecular formula	C6H4Cl3N
Molecular weight	196.46
label	1-amino-2,4,5-trichlorobenzene, 2,4,5-Trichlorobenzenamine, 1-Amino-2,4,5-trichlorobenzene, Cl3C6H2NH2, Anilines

Numbering system

CAS number:636-30-6

MDL number:MFCD00007662

EINECS number:211-254-9

RTECS number:None

BRN number:879091

PubChem number:24861966

Physical property data

1. Character: light yellow needle-like crystal^[1]

2. Melting point (℃): 93~95^[2]

3. Boiling point (℃): 270^[3]

4. Octanol/water partition coefficient: 3.45^[4]

5. Solubility: Slightly soluble in petroleum ether, soluble in ethanol, ether, carbon disulfide and acetic acid. ^[5]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

Extremely harmful to water, even in small amounts. Do not let this product come into contact with groundwater, waterways and sewage systems. Even a small amount of this product seeping into groundwater will cause danger to drinking water and is toxic to fish and plankton in the water. Highly toxic to organic matter in water. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 45.17

2. Molar volume (cm³/mol): 127.5

3. Isotonic specific volume (90.2K ): 340.7

4. Surface tension (dyne/cm): 50.8

5. Polarizability (10^-24cm³): 17.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 120

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[6] Stable

2. Incompatible substances^[7] Acids, acid chlorides, acid anhydrides, chloroform, strong oxidants

3. Conditions to avoid contact^[8] Heating

4. Polymerization hazard^[9] No polymerization

5. Decomposition products^[10] Ammonia, hydrogen chloride

Storage method

Storage Precautions^[11] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, acids, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Add 1500kg 95% sulfuric acid; 3000kg 1,2,4-trichlorobenzene into the nitrification pot, stir, add 300kg of mixed acid (HNO335%, H2SO465%) at 40-50℃, stir for 2 hours at 48-50℃, then add 150kg of water to dilute to 75 % sulfuric acid, separate the upper oily substance, wash with water, and obtain 3650kg of crude trichloronitrobenzene. Put 125L of water, 125kg of iron powder, 150kg of benzene, 150kg of pure trichloronitrobenzene and 1kg of formic acid into the reduction pot, heat to boil, add iron powder if necessary, after 3 hours of reduction reaction, check that the relative density of the benzene layer reaches 0.83 (50℃ )until. Benzene was distilled off, and 2,4,5-trichloroaniline was distilled off under reduced pressure, with a yield of 84%.

Purpose

1. Intermediates for organic synthesis and dyes. After 2,4,5-trichloroaniline is diazotized and coupled with naphthol AS-D in a weakly acidic medium, the pigment permanent red FGR (C.I. Pigment Red 112) can be produced. Permanent red FGR is used for ink; emulsion paint; water slurry paint, and can also be used for coloring and pigment printing of paper, oilcloth and leather.

2. Used as dye intermediate and used in organic synthesis. ^[12]

6-aza-2-thiothymine

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	06GP
Molecular formula	C4H5N3OS
Molecular weight	143.17
label	2-Thio-6-azathymidine, 3,4-Dihydro-6-methyl-3-thione-1,2,4-triazin-5(2H)-one, 2-Thio-6-azathymine, 3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one

Numbering system

CAS number:615-76-9

MDL number:MFCD00006458

EINECS number:210-445-4

RTECS number:XZ2853000

BRN number:4861

PubChem number:24887968

Physical property data

1. Physical property data

1. Melting point (ºC): 218-221ºC

Toxicological data

None

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:35.40

2, Molar volume (m³/mol):96.4

3, Isotonic specific volume (90.2K ):290.8

4、 Surface tension (dyne/cm): 82.8

5、 Polarizability (10^-24cm³): 14.03

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 85.6

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 198

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None

Purpose

None

tert-butyl acetate

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	05KH
Molecular formula	C6H12O2
Molecular weight	116.16
label	tert-butyl acetate, 1,1-dimethylethyl acetate, tert-butyl acetate, Terbutyl acetate, tert-butyl acetate, tert-butyl acetate, Acetic acid 1,1-dimethylethyl ester, CH3COOC(CH3)3, gasoline additives

Numbering system

CAS number:540-88-5

MDL number:MFCD00008807

EINECS number:208-760-7

RTECS number:AF7400000

BRN number:1699506

PubChem ID:None

Physical property data

1. Properties: colorless liquid with fruity aroma. ^[1]

2. Melting point (℃): -77.9^[2]

3. Boiling point (℃): 96^[3]

4. Relative density (water=1): 0.86 (25℃)^[4]

5. Relative vapor density (air = 1): 4^[5]

6. Saturated vapor pressure (kPa): 6.3 (25℃)^[6]

7. Critical pressure (MPa): 3.17^[7]

8. Octanol/water partition coefficient: 1.76^{[ 8]}

9. Flash point (℃): 16.6~22.2 (CC) ^[9]

10. Ignition temperature ( ℃): 421^[10]

11. Explosion upper limit (%): 7.3^[11]

12. Explosion Lower limit (%): 1.3^[12]

13. Solubility: Insoluble in water, soluble in most organic solvents such as ethanol, ether, and acetic acid. ^[13]

14. Liquid phase standard hot melt (J·mol^-1·K^-1): 236.8

15. Solubility parameter (J·cm^-3)^0.5: 16.040

16. van der Waals area (cm²·mol^-1): 1.070×10¹⁰

17. van der Waals volume (cm³·mol^-1): 73.200

Toxicological data

1. Acute toxicity^[14]

LD50: 4100mg/kg (rat oral); >2g/kg (rabbit oral Skin)

LC50: >2230mg/m³ (rat inhalation, 4h)

2. Irritation^[15]

Rabbit transdermal: 500μl (24h), mild stimulation.

Rabbit eye: 100μl, mild irritation.

Ecological data

1. Ecotoxicity^[16] IC50: 420mg/L (72h) (algae)

2. Biodegradability No data yet

3. Non-biodegradability^[17] In the air, when the hydroxyl radical concentration is 5.00×105 pieces/cm³, the degradation half-life is 29 days (theoretical).

4. Other harmful effects ^[18] This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 31.58

2. Molar volume (cm³/mol): 131.1

3. Isotonic specific volume (90.2K ): 290.6

4. Surface tension (dyne/cm): 24.1

5. Polarizability (10^-24cm³): 12.52

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 89.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[19] Stable

2. Incompatible substances^[20] Strong oxidants, strong acids, strong alkali

3. Polymerization hazard^[21] No polymerization

Storage method

Storage Precautions^[22]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Acetic anhydride method: Mix tert-butyl alcohol, acetic anhydride and anhydrous zinc chloride, heat and reflux for 2 hours, then cool, distill until the temperature reaches 110°C, wash the crude distillate with water, and then use 10% potassium carbonate Wash until neutral, dry with anhydrous potassium carbonate, and then distill. Collect the 95-96°C fraction to obtain the finished product.

2. Acetyl chloride method: Mix tert-butanol; N,N-dimethylaniline and anhydrous ether, heat to reflux, add acetyl chloride, control the feeding temperature, maintain a medium reflux speed, and add When 2/3 acetyl chloride is used, N,N-dimethylaniline hydrochloride is crystallized, cooled in an ice bath, and then heated for 1 hour. Add water to completely dissolve the solid matter, separate the ether layer, extract with cold 10% sulfuric acid, wash once with saturated sodium bicarbonate solution, dry with anhydrous sodium sulfate, and fractionate to obtain the finished product.

3. Acetyl chloride-magnesium method: Mix magnesium powder, tert-butyl alcohol and anhydrous ether, dropwise add acetyl chloride and anhydrous ether solution, cool after adding, add cold potassium carbonate aqueous solution, make Decompose it, extract it with ether three times, dry it with calcium chloride, and distill it to get the finished product.

4. Preparation method:

In a reaction bottle equipped with a stirrer, dropping funnel, and reflux condenser, add 57g (0.77mol) of dry tert-butanol (2) ), N, N-dimethylaniline 101g (106mL, 0.84mol), anhydrous ether 100mL. Heat to reflux with stirring. Add 63g (0.80mol) of acetyl chloride dropwise, and control the dropping speed until the heat source is removed and the reflux state is maintained. When about 2/3 of the acetyl chloride is added, the ammonium salt precipitates and the reaction proceeds violently, and it can be cooled with an ice-water bath. Slowly add the remaining acetyl chloride. After the addition, continue the reflux reaction for 1 hour. Cool to room temperature, add 100 mL of water, and stir thoroughly to completely dissolve the solid matter. Separate the organic layer. The organic layer was washed with 10% sulfuric acid, then with saturated sodium bicarbonate solution, and dried over anhydrous sodium sulfate. The ether was distilled off, fractionated, and the fractions at 96-98°C were collected to obtain 54g of tert-butyl acetate (1) with a yield of 61%. ^[24]

Purpose

Used as a solvent for digesting cellulose, etc. and as a gasoline additive. ^[23]

Perfluorodecyl iodide

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	04SA
Molecular formula	C10F21I
Molecular weight	654.98
label	1-iodoperfluorodecane, Perfluorodecyl iodide, Perfluoroiododecane, 1-iodoperfluorodecane, 97%, Perfluoroiododecane, Iodoperfluorodecane, henicosafluoro-10-iododecane, HENEICOSAFLUORO-N-DECYL IODIDE, 1-IODOPERFLUORODECANE, PERFLUORODECYL IODIDE, PERFLUORO-N-DECYL IODIDE, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-heneicosafluoro-10-iodo-decan, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,

Numbering system

CAS number:423-62-1

MDL number:MFCD00001065

EINECS number:207-030-5

RTECS number:None

BRN number:1810506

PubChem number:24855610

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.8

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 65-67

Boiling point (ºC, normal pressure): 195-200

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 195-200

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Sex: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:64.44

2、 Molar volume（m³/mol)：327.3

3、 Isotonic specific volume (90.2K): 654.5

4、 Surface tension（dyne/cm)：15.9

5、 Polarizability(10^-24cm³）：25.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 8.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 21

4. Number of rotatable chemical bonds: 8

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 32

8. Surface charge: 0

9. Complexity: 698

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2-Hydroxy-4-methoxy-4′-methylbenzophenone

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	03ZZ
Molecular formula	C15H14O3
Molecular weight	242.27
label	Mexidone, Benzophenone-10, 2-Hydroxy-4-methoxy-4′-methylbenzophenone, 2-Hydroxy-4-methoxy-4′-methylbenzophenone, 98+%, 2-Hydroxy-4-methoxy-4′-methylbenzophenone, benzophenone-10,2-hydroxy-4-methoxy-4′-methylbenzophenone, (2-Hydroxy-4-methoxyphenyl)(4-methylphenyl)methanone

Numbering system

CAS number:164-17-4

MDL number:None

EINECS number:216-688-2

RTECS number:None

BRN number:1972646

PubChem ID:None

Physical property data

1 Melting point ( ºC):99-102 ºC

Toxicological data

None

Ecological data

None

Molecular structure data

1. Moore refraction Rate: 69.43

2. Molar volume（cm³/mol)：206.2

3. isotonic ratio （90.2K )：536.2

4. Surface Tension （dyne/ cm): 45.6

5. Dielectric Constants: None available

6. Dipole Distance（10^-24cm³)：None available

7, Polarization Rate: 27.52

Compute chemical data

None

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2-Chloro-5-methylphenol

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	06GN
Molecular formula	C7H7CIO
Molecular weight	142.58
label	2-Chloro-5-cresol, 6-Chloro-3-cresol, 6-chlorom-cresol, 4-Chloro-3-hydroxytoluene, 6-Chloro-m-cresol, ClC6H3(CH3)OH

Numbering system

CAS number:615-74-7

MDL number:MFCD00002175

EINECS number:210-444-9

RTECS number:SK4930000

BRN number:2041487

PubChem number:24849821

Physical property data

1. Properties: Precipitated from petroleum ether as white prismatic crystals.

2. Density: 1.2150

3. Boiling point (℃): 196

4. Melting point (℃): 45～46

5. Flash point (℃): 81

6. Solubility: insoluble in water, soluble in ethanol and ether.

Toxicological data

None

Ecological data

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 37.85

2. Molar volume (cm³/mol): 116.0

3. Isotonic specific volume (90.2K): 295.8

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10^-24cm³): 15.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

The product may not decompose under normal temperature and pressure.

Storage method

Seal the secret container and store it in a sealed main container in a cool, dry place.

Synthesis method

It is obtained by using m-cresol as raw material and reacting with sodium hypochlorite under light.

Purpose

Used as raw material for organic synthesis, pesticides and dyes; film preservative.

2,2,4-Trimethylpentane

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	05KG
Molecular formula	C8H18
Molecular weight	114.23
label	2-methylheptane, Trimethylpentane, isooctane, 2,2,4-Trimethyl-pentan, Isobutyltrimethylethane, gasoline additives

Numbering system

CAS number:540-84-1

MDL number:MFCD00008943

EINECS number:208-759-1

RTECS number:SA3320000

BRN number:1696876

PubChem ID:None

Physical property data

1. Properties: colorless, transparent liquid ^[1]

2. Melting point (ºC): -107.4^[2]

3. Boiling point (ºC): 99.2^[3]

4. Relative density (water=1): 0.69 (20ºC)^[4]

5. Relative vapor density (air=1): 3.9^[5]

6. Saturated vapor pressure (kPa): 5.1 (20ºC)^[6]

7. Critical pressure (MPa): 2.57^[7]

8. Octanol /Water partition coefficient: 4.09^[8]

9. Flash point (ºC): 4.5 (OC)^[9]

10. Ignition temperature (ºC): 417^[10]

11. Explosion upper limit (%): 6.0^[11]

12. Lower explosion limit (%): 1.1^[12]

13. Solubility: insoluble in water, miscible in heptane and acetone, soluble in Ether, benzene, toluene, xylene, chloroform, carbon disulfide, carbon tetrachloride, etc. ^[13]

14. Heat of evaporation (25℃, kJ/mol): 35.152

15. Heat of evaporation (b.p., kJ/mol): 31.024

16. Heat of fusion (kJ/mol): 9.219

17. Thermal conductivity [W/(m·K)]: 100.48×10^–3

18. Heat of formation (liquid, kJ·mol): -250.20

19. Heat of formation (gas, kJ·mol): -208.59

20. Total combustion calorific value (25ºC, liquid, kJ/mol): 5468.98

21. Minimum combustion calorific value (25ºC, liquid, kJ/mol): 5068.58

22. Specific heat capacity (ideal liquid, 25ºC, constant pressure)/[kJ/(kg·K)]: 1.655

23. Specific heat capacity (liquid, 25°C, 101.3 kPa)/[kJ/(kg ·K)]: 2.09

24. Conductivity (25ºC) (S/m): <1.7×10^–8

25. Critical Density (g·cm^-3): 0.244

26. Critical volume (cm³·mol^-1) : 468

27. Critical compression factor: 0.267

28. Eccentricity factor: 0.303

29. Solubility parameter (J·cm^-3)^0.5: 14.051

30. van der Waals area (cm²·mol^-1) : 1.252×10¹⁰

31. van der Waals volume (cm³·mol^-1): 88.690

32. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5496.48

33. Gas phase standard claimed heat (enthalpy) (kJ ·mol^-1): -224.05

34. Gas phase standard entropy (J·mol^-1·K^-1): 423.09

35. Gas phase standard formation free energy (kJ·mol^-1): 14.2

36. Gas phase standard hot melt (J· mol^-1·K^-1): 188.41

37. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5461.33

38. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -259.20

39. Liquid phase standard entropy (J·mol^-1·K^-1) : 314.6

40. Liquid phase standard free energy of formation (kJ·mol^-1): 11.06

41. Liquid phase standard hot melt (J· mol^-1·K^-1): 238.55

Toxicological data

1. Multiple dose toxicity data: rat oral TDLo: 10gm/kg/4W-I, kidney, ureter, bladder – changes (including acute renal failure, acute tubular necrosis), chronic data – death;

Rat oral TDLo: 8mL/kg/2W-I, kidney, ureter, bladder-changes in other components of urine;

Rat oral TDLo: 2100mg/ kg/21D-I, kidney, ureter, bladder – changes (including acute renal failure, acute tubular necrosis);

2. Mutagenicity data: non-programmed DNA synthesis TEST system: rat oral : 500mg/kg;

Non-programmed DNA synthesis TEST system: Mouse oral: 500mg/kg;

Mouse inhaled isooctane 20~30g/m³, 2h, 40% died. When people are exposed to 1g/m³ of isooctane for 5 minutes, symptoms of respiratory tract and eye mucosa irritation will occur.

3. Acute toxicity ^[14] LC50: 80mg/m³ (mouse inhalation, 2h)

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Ecological data

1. Ecotoxicity^[15] LC50: 0.561mg/L (48h) (medaka)

2. Biology Degradability No data available

3. Non-biodegradability No data available

4. Bioaccumulation ^[16] BCF: 440~580 (carp, contact concentration 10mg/L, contact time 28d); 460~650 (carp, contact concentration 1mg/L, contact time 28d)

5. Other harmful effects^[17] This substance is harmful to the environment. Special attention should be paid to the pollution of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 39.03

2. Molar volume (cm³/mol): 161.0

3. Isotonic specific volume (90.2K ): 342.9

4. Surface tension (dyne/cm): 20.5

5. Polarizability (10^-24cm³): 15.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 54.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It has no effect on 95% sulfuric acid. In a mixed acid of nitric acid and sulfuric acid, nitrification reaction occurs at 140°C. Since the tertiary carbon in the molecule contains hydrogen atoms, it is easier to oxidize than octane. Photochemical reactions can occur with halogens. Alkylation reaction with alkenes. It reacts with benzene under the catalysis of AlCl3-HCl to produce 1,4-di-tert-butylbenzene.

2. Stability^[18] Stable

3. Incompatible substances^[19] Strong oxidants, strong acids, strong bases, halogens

4. Polymerization hazards^[20] No polymerization

Storage method

Storage Precautions^[21] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C and the container should be kept sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. It is obtained by refining petroleum and can also be produced by synthetic methods. Such as isobutane and isobutylene in the presence of anhydrous hydrogen fluoride derived from the reaction. Isooctane can also be produced by distillation and hydrogenation using the by-products of 264 antioxidant and isobutylene polymer as raw materials.

2. Refining method: separate olefins through a silica gel column, and then distill and refine.

3. Obtained from petroleum refining. Or it can be synthesized from isobutane and isobutylene in the presence of anhydrous hydrogen fluoride.

Purpose

1. Isooctane is a standard material for testing the antiknock performance of gasoline. The octane numbers of isooctane and heptane are specified as 100 and 0 respectively. If the anti-knock performance of a gasoline sample in a single-cylinder engine is equivalent to a certain isooctane-heptane mixture under specified test conditions, the octane number of the sample is equal to the volume of isooctane in the standard fuel. percentage. Gasoline with good anti-knock properties has a high octane number. Used as the standard fuel for determining the octane number of gasoline. It is also used as an additive for automobile gasoline and aviation gasoline. Used as a solvent during the polymerization of butadiene.

2. Used in organic synthesis, as a solvent and as a comparison sample for gas chromatography. It has good shock resistance when burned in the cylinder of an internal combustion engine and is an excellent engine fuel. It is a measure of automobileStandard fuel with ��octane number (shock resistance), mainly used as additives for gasoline, aviation gasoline, etc., and as non-polar inert solvents in organic synthesis.

3. Used in organic synthesis, as a solvent and as a comparison sample for gas chromatography. ^[22]

2-methyl-2-butene

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	05AM
Molecular formula	C5H10
Molecular weight	70.13
label	Trimethylethylene, β-Isoamylene

Numbering system

CAS number:513-35-9

MDL number:MFCD00009276

EINECS number:208-156-3

RTECS number:EM7650000

BRN number:1361353

PubChem number:24896827

Physical property data

1. Properties: Colorless and volatile liquid with unpleasant odor. ^[1]

2. Melting point (℃): -133.61^[2]

3. Boiling point (℃): 35~38^[3]

4. Relative density (water=1): 0.66^[4]

5. Relative vapor density (air = 1): 2.4^[5]

6. Saturated vapor pressure (kPa): 96.3 (37.8℃)^[6]

7. Critical temperature (℃): 197.8^[7]

8. Critical pressure (MPa): 3.44^[8]

9. Octanol/water partition coefficient: 2.67^[9]

10. Flash point (℃): -45.56^[10]

11. Ignition temperature (℃): 365^[11]

12. Explosion limit (%): 8.7 ^[12]

13. Lower explosion limit (%): 1.6^[13]

14. Solubility: insoluble in Water, soluble in most organic solvents such as ethanol and ether. ^[14]

15. Solubility parameter (J·cm^-3)^0.5：15.247

16. Eccentricity factor: 0.277

17. van der Waals area (cm²·mol^-1): 8.050×10⁹

18. van der Waals volume (cm³·mol^-1): 54.5490

19. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -3328.62

20. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -68.07

21. Liquid phase standard entropy (J·mol^-1·K^-1): 251.2

22. Liquid phase standard free energy of formation (kJ·mol^-1): 60.24

23. Liquid phase standard hot melt (J·mol ^-1·K^-1): 152.80

24. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3355.69

25. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -41.00

26. Gas phase standard Entropy (J·mol^-1·K^-1): 338.7

27. Gas phase standard formation free energy (kJ·mol^{– 1}): 61.4

28. Gas phase standard hot melt (J·mol^-1·K^-1): 105.0 p>

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. This substance may be harmful to the environment, and special attention should be paid to water bodies.

2. Ecotoxicity No data available

3. Biodegradability No data

4. Non-biodegradability^[15] In the air, when the hydroxyl radical concentration is 5.00×10⁵ pcs/cm³, the degradation half-life is 4.4h (theoretical).

Molecular structure data

1. MooreEmissivity: 25.11

2. Molar volume (cm³/mol): 104.4

3. Isotonic specific volume (90.2K): 214.4

4. Surface tension (dyne/cm): 17.7

5. Dielectric constant (F/m): 2.54

6. Polarizability (10^-24cm³): 9.95

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 38

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[16] Stable

2. Incompatible substances ^[17] Oxidants, acids, halogenated hydrocarbons, halogens, etc.

3. Conditions to avoid contact^[18] Heating

4. Polymerization hazard^[19] Aggregation

Storage method

Storage Precautions^[20] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°C. The packaging must be sealed and must not come into contact with air. should be kept away from oxidizer, do not store together. It should not be stored in large quantities or for long periods of time. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. In the C5 fraction of catalytically cracked gasoline in a refinery, isopentene (including three isomers) accounts for about 34%. In the C5 fraction of the by-product of cracking ethylene in a petrochemical plant, isopentene Accounting for about 9%. When isoprene is extracted from the C5 fraction using a solvent method, isoprene can be separated and produced.

2. Preparation method:

In a reaction bottle equipped with a fractionation device, add 65 mL of water and 34 mL of concentrated sulfuric acid. After cooling slightly, add 44 g (0.5 mol) of 2-methyl-2-butanol (2), and then add a few grains of zeolite. . Cool the receiving bottle with ice water. Heat the reaction flask in a water bath, and the product will continue to steam out. Adjust the heating so that the temperature at the top of the fractionation column does not exceed 43°C. The distillation rate is controlled at 1 drop/second. The reaction was stopped when the temperature exceeded 42°C. The distillate was washed with 10 mL (10%) of sodium hydroxide and water, and dried over anhydrous calcium phosphate to obtain 21 g of 2-methyl-2-butene (1) with a yield of 70%. ^[22]

3. Preparation method:

In a reaction flask equipped with a stirrer and a 20cm long fractionating column (connected to a distillation device and cooled by an ice bath in the bottle), add 2-methyl-2 -25g (0.28mol) butanol (2), 10mL 85% phosphoric acid, mix evenly. Add zeolite, heat slowly, collect fractions at 35-38°C, and complete the reaction in about 30 minutes. The distillate was dried with 1 to 2 g of anhydrous magnesium sulfate, distilled, and the fraction at 37 to 38°C was collected to obtain 12.5 g of product (2) with a yield of 64%. ^[23]

Purpose

1. Used for dehydrogenation to produce isoprene, and also used as an intermediate for synthetic rubber, resin and organic synthesis. A blending agent that increases the octane rating of gasoline. Gas chromatography comparison sample.

2. Used in organic synthesis. ^[21]

Morin

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	051T
Molecular formula	C15H10O7.xH2O
Molecular weight	302.24
label	2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, Morin, Food antioxidants.

Numbering system

CAS number:480-16-0

MDL number:None

EINECS number:207-542-9

RTECS number:LK8749000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Morin is a flavonoid derivative, which is light yellow or yellow needle-like crystals or amorphous powder.

2. Density (g/m³, 25/4℃): Undetermined

3. Relative steam density (g/cm³, air = 1): Undetermined

4. Melting point: 299~300℃ (decomposition)

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Log value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: slightly soluble in hot water and alkaline aqueous solution, soluble in ethanol, yellow or orange under alkaline conditions, and changes color when exposed to iron ions.

Toxicological data

1. Acute toxicity: Mouse intraperitoneal LD50: 555mg/kg, behavior – lethargy (common depressive activity), muscle weakness, lungs, respiratory depression;

2. Mutagenicity data: microbial organisms TEST system mutation: Bacteria – Salmonella typhimurium: 250ug/plate

Microorganism TEST system mutation: Bacteria-Salmonella typhimurium: 166nmol/plate

DNA damageTEST system ：Rodent-mouse liver: 10 umol/L

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 73.31

2. Molar volume (cm³/mol): 167.9

3. Isotonic specific volume (90.2K ):549.9

4. Surface tension (dyne/cm): 114.8

5. Polarizability (10^-24cm³) ：29.06

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 366

6. Topological molecular polar surface area 127

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 488

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Food grade plastic bag coated with kraft paper bag sealed packaging. Store in a cool and dry place.

Synthesis method

It is obtained by soaking and extracting the roots or woody parts of yellowwood trees with ethanol and then refining them.

Purpose

Can be used as food antioxidant.

1H,1H-Perfluoro-1-nonanol

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	04S9
Molecular formula	C9H3OF17
Molecular weight	450.09
label	1H,1H-Perfluoro-1-nonanol, 8:1 FTOH, 1H,1H-HEPTADECAFLUORONONANOL, 1H,1H-PERFLUORO-1-NONANOL, 1H,1H-PERFLUORONONAN-1-OL, 1H,1H-PERFLUORONONANOL, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-HEPTADECAFLUORO-1-NONANOL, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-HEPTADECAFLUORO-1-NONANOL 96%, 2,2,3,3,4,4,5,5,6,

Numbering system

CAS number:423-56-3

MDL number:MFCD00153183

EINECS number:000-000-0

RTECS number:None

BRN number:1809099

PubChem number:24868298

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 66-69

Boiling point (ºC, normal pressure):176

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 176

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Character: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:47.78

2、 Molar volume（m³/mol)：267.5

3, Isotonic specific volume (90.2K):529.3

4、 Surface tension（dyne/cm)：15.3

5、 Polarizability(10^-24cm³）：18.94

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 18

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 27

8. Surface charge: 0

9. Complexity: 543

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None