BDMAEE – Page 146

2,4-Dioxopentanoic acid ethyl ester

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	06GQ
Molecular formula	C7H10O4
Molecular weight	158.15
label	Ethyldiazole ester, Ethyl acetylacetonate, Acetone ethyl oxalate, Acetylacetonate, Ethyl acetonoxalate, CH3COCH2COCOOC2H5

Numbering system

CAS number:615-79-2

MDL number:MFCD00009124

EINECS number:210-447-5

RTECS number:None

BRN number:607062

PubChem number:24853912

Physical property data

1. Physical property data

1. Melting point (ºC): 16-18ºC

2. Boiling point (ºC, normal pressure): 101-103 °C12 mm Hg(lit .)

3. Density: 1.126 g/mL at 25 °C(lit.

4. Refractive index: n20/D 1.474(lit .)

5. Flash point (ºC): 230 °F

Toxicological data

None

Ecological data

3. 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

5. Molecular property data:

1. Molar refractive index: 36.31

2. Molar volume (cm³/mol): 141.8

3. Isotonic specific volume (90.2K): 345.5

4. Surface tension (dyne/cm): 35.2

5. Polarizability (10^-24cm³): 14.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 5

6. Topological molecule polar surface area 60.4

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 183

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:

The product may not decompose under normal temperature and pressure.

Storage method

Storage:

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

Synthesis method

1. Production method: Obtained from the condensation of oxalic acid diester and acetone (Kirschner reaction). Add sodium methoxide dropwise into diethyl oxalate and acetone at 40-45°C, keep warm for 1 hour, and add concentrated sulfuric acid dropwise to pH=3.5 while cooling. Extract with benzeneThe reactants and extracts were distilled under reduced pressure after benzene was removed. Collect the 130-132°C (4.93kPa) fraction to obtain the product ethyl acetylacetonate. 2. Preparation method: In a reaction flask equipped with a stirrer, reflux condenser and dropping funnel , add 2L of absolute ethanol, and add 63g (2.7mol) of metallic sodium in batches while stirring. After all the sodium has reacted, cool to room temperature. Add dropwise a mixture of 365g (2.5mol) of diethyl oxalate (3) and 145g (2.5mol) of acetone (2), and finish adding ^① in about 3 hours. After the addition is completed, raise the temperature to 40°C and continue stirring for 1 hour to form a yellow viscous substance. Cool, filter with suction, and wash with ethanol to obtain sodium salt (4) ^②. Add the sodium salt to 1.3g of ice water, slowly add it to the pre-frozen dilute sulfuric acid (prepared with 100mL concentrated sulfuric acid and 200mL water) while stirring, control the temperature of the reaction solution at 0~5°C, adjust to pH 3~4, and continue stirring for 10 minutes , until the yellow sodium salt disappears. Extract with benzene (300mL×3), combine the extracts, and wash with water. Benzene was recovered by distillation under normal pressure, and then distilled under reduced pressure to collect the fraction at 117~121℃/308kPa to obtain 240g of ethyl acetylacetonate (1)^③, with a yield of 61%. Note: ① A white precipitate is formed in the early stage of the reaction, then gradually turns yellow, further deepens, and finally turns yellow, and the reaction system gradually thickens. ②Suction filtration is very slow, and finally centrifugation is used. ③The product has poor stability and will decompose on its own during storage. ^[1]

Purpose

Usage: Intermediate of pharmaceutical sulfonamides.

1,4-Dioxspiro[4,5]decane

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	0401
Molecular formula	C8H14O2
Molecular weight	142.20
label	Ethylenedioxy)cyclohexane, Cyclohexanone ethlyene ketal, Cyclohexanone ethylene acetal, cyclohexanoneethyleneacetal, Spiro[cyclohexane-1,2′-[1,3]dioxolane]

Numbering system

CAS number:177-10-6

MDL number:None

EINECS number:205-867-0

RTECS number:JH2800000

BRN number:None

PubChem ID:None

Physical property data

1. Density (g/mL,25/4℃):1.028 g/mL at 25 °C(lit .)

2. Boiling point (ºC,Normal pressure):73 °C16 mm Hg(lit.)

3. Refractive index:n20/D 1.459(lit.)

4. Flash Point (ºC):156 °F

Toxicological data

None

Ecological data

None

Molecular structure data

1. Moore refraction Rate: 38.49

2. Molar Volume （cm³/mol）：136.4

3. isotonic ratio （90.2K )：328.3

4. Surface Tension （dyne/ cm): 33.5

5. Dielectric Constants: None available

6. Dipole Distance（10 ^-24cm³)：Not available

7, Polarization Rate: 15.25

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 108

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

Decamethylcyclopentasiloxane

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	05KK
Molecular formula	C10H30O5Si5
Molecular weight	370.77
label	Cyclopentamethicone, 2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentoxapentasilecane

Numbering system

CAS number:541-02-6

MDL number:MFCD00046966

EINECS number:208-764-9

RTECS number:GY5945200

BRN number:None

PubChem ID:None

Physical property data

1. Character: colorless liquid

2. Density (g/ cm³,25/4℃):0.956

3 . Relative vapor density (g/cm³,Air=1): Undetermined

4. Melting point (ºC):-44

5. Boiling point (ºC,Normal pressure):101

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index:1.3980

8. Flash point (ºC):>76

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa ,55.1ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

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

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Hardly soluble in water

Toxicological data

1, skin/Eye Irritation Data: StandardDraizeTest rabbit directly In contact with skin: 500mg/24HREACTION SEVERITY：light;

StandardDraizeTest rabbit directly Eye contact: 500mg/24HREACTION SEVERITY：light;

2 , acute toxicity: oral administration to ratsLD50: >64 mL/kg, no details except lethal dose;

Rabbit transdermalLD50: >16 mL/kg, no details except lethal dose;

3 , other multiple dose toxicity data: rat InhalationTCLo:3060 mg/m3 /6H/4W-I, causing changes in blood and liver weight, changes in blood lipid transport and other changes.

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: 98.78

2, Molar volume (m³/mol): 384.3

3. isotonic specific volume (90.2K):802.9

4. Surface Tension (dyne/cm):19.0

5. Polarizability（10^-24cm³):39.16

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: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 258

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

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. It should be stored separately from acids and food chemicals, and avoid mixing.��. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

Widely used in cosmetics and body care products, and has good compatibility with most alcohols and other cosmetic solvents Sex

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]