2 – BDMAEE

2,2-Dimethylbutane

Published by BDMAEE on 2024-06-11 | Permalink

2,2-dimethylbutane structural formula

Structural formula

Business number	01K7
Molecular formula	C6H14
Molecular weight	86.18
label	new hexane, Neohexane, gasoline additives

Numbering system

CAS number:75-83-2

MDL number:MFCD00009321

EINECS number:200-906-8

RTECS number:EJ9300000

BRN number:1730736

PubChem number:24864699

Physical property data

1. Properties: colorless liquid with a slight odor at room temperature. ^[1]

2. Melting point (℃): -99.9^[2]

3. Boiling point (℃): 49.7^[3]

4. Relative density (water = 1): 0.649^[4]

5. Relative vapor Density (air=1): 3.0^[5]

6. Saturated vapor pressure (kPa): 36.9 (20℃)^[6]

7. Heat of combustion (kJ/mol): -4159.5^[7]

8. Critical temperature (℃): 216.2^[8]

9. Critical pressure (MPa): 3.1^[9]

10. Octanol/water partition coefficient: 3.82^[10]

11. Flash point (℃): -47.8 (CC) ^[11]

12. Ignition temperature ( ℃): 405^[12]

13. Explosion upper limit (%): 7.0^[13]

14. Explosion Lower limit (%): 1.2^[14]

15. Solubility: insoluble in water, soluble in ethanol, ether, acetone, benzene, easily soluble in petroleum ether, tetrachlorine carbon. ^[15]

16. Flash point (ºC): 425

17. Critical density (g·cm^-3) : 0.241

18. Critical volume (cm³·mol^-1): 358

19. Critical compression factor: 0.279

20. Eccentricity factor: 0.234

21. van der Waals area (cm²·mol^-1): 9.830×10⁹

22. van der Waals volume (cm³·mol^-1): 68.240 p>

23. Heat of evaporation (b.p,) (kJ/mol): 26.322

24. Heat of fusion (kJ/mol): 0.5798

25. Heat of generation ( 25 ºC, liquid, constant pressure) / (kJ·mol): -213.53

26. Specific heat capacity (25 ºC, liquid, constant pressure) / [kJ/(kg·K)]: 2.20

p>

27. Total combustion calorific value (KJ/mol): 4121.29

28. Minimum combustion calorific value (KJ/mol): 3842.97

29. Aniline point ( ºC): 81.2

30. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4175.76

31. Gas phase standard claimed heat (Enthalpy) (kJ·mol^-1): -186.10

32. Gas phase standard entropy (J·mol^-1·K^-1): 358.4

33. Gas phase standard free energy of formation (kJ·mol^-1): -9.9

34. Gas phase Standard hot melt (J·mol^-1·K^-1): 141.5

35. Liquid phase standard combustion heat (enthalpy) (kJ· mol^-1): -4148.06

36. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -213.80

37. Liquid phase standard entropy (J·mol^-1·K^-1): 274.26

38. Liquid phase standard Free energy of formation (kJ·mol^-1): -12.80

39. Liquid phase standard hot melt (J·mol^-1·K^-1)：189.67

Toxicological data

1. Acute poison�� No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No data yet

4. Other harmful effects^[16] This substance may be harmful to the environment and should be Pay special attention to contamination of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 29.81

2. Molar volume (cm³/mol): 127.6

3. Isotonic specific volume (90.2K ): 265.9

4. Surface tension (dyne/cm): 18.8

5. Dielectric constant (F/m): 1.88

6. Polar Chemical rate (10^-24cm³): 11.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 29.8

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. The chemical properties are relatively stable, and halogenation reaction occurs under the action of sunlight or ultraviolet light to generate halogen derivatives. During the nitrification reaction, nitro compounds are produced. Solubility: Insoluble in water, miscible with alcohol, ether, acetone, benzene and petroleum ether. The solubility is similar to that of hexane and 2-methylpentane. Steam and air can easily form explosive mixtures, which can cause combustion and explosion when exposed to open flames or high heat.

2. Stability^[17] Stability

3. Incompatible substances^[18] Strong oxidants, strong acids, strong bases, halogens

4. Polymerization hazards^[19] No polymerization

Storage method

Storage Precautions^[20]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29℃. Keep container tightly 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

Refining method: Unsaturated compounds are removed by washing with concentrated sulfuric acid. Moisture can be removed with calcium chloride, phosphorus pentoxide, metallic sodium or solid desiccant.

Purpose

1. Gas chromatography analysis standards. Agrichemical intermediates. It has a high octane number and can be used as an additive for motor gasoline and aviation gasoline.

2. Used as solvent, additive for aviation gasoline and motor gasoline, also used in organic synthesis and used as gas chromatography comparison sample. ^[21]

2,3-Butanedione-oxime

Published by BDMAEE on 2024-06-07 | Permalink

2,3-butanedione-oxime structural formula

Structural formula

Business number	018Z
Molecular formula	C4H7NO2
Molecular weight	101.11
label	BDM, Biacetyl monoxime, Diacetyl monoxime, 2,3-Butanedione oxime, diacetyl oxime, Methyl oxime ethyl ketone, Dimethylethylenedione monooxime, Reagent

Numbering system

CAS number:57-71-6

MDL number:MFCD00002116

EINECS number:200-348-5

RTECS number:EK3150000

BRN number:605582

PubChem number:24277826

Physical property data

1. Properties: White to light yellow crystalline powder.

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

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 74℃ (76℃)

5. Boiling point (ºC, normal pressure): 185-186

6. Boiling point (ºC, normal pressure) 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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

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

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Slightly soluble in water , easily soluble in ethanol; ether and chloroform.

Toxicological data

1. Acute toxicity: mouse abdominal cavity LC50: 51mg/kg 2. Other multiple dose toxicity: rat abdominal cavity TDLo: 6850mg/kg/23D-I

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 25.36

2. Molar volume (cm³/mol): 93.9

3. Isotonic specific volume (90.2K): 224.8

4. Surface tension (dyne/cm): 32.7

5. Polarizability (10^-24cm³): 10.05

CalculateAcademic data

1. Reference value for calculation of hydrophobic parameters (XlogP): 0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 49.7

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 106

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond positions Number of stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

with Ni²⁺ Pd²⁺ Co²⁺ ReO₄^{– etc. form a light yellow or orange complex, which is easily extracted by chloroform.}

Storage method

1. This product should be sealed and stored in a cool, dry place away from light.

2. The equipment in the production workshop must be sealed and the workshop must be well ventilated.

3. Packed in iron drums lined with plastic bags, placed in a cool and ventilated place to prevent heat and sunlight.

Synthesis method

1. Obtained from the reaction of methyl ethyl ketone and ethyl nitrite. Add methyl ethyl ketone and hydrochloric acid to the reaction pot, and immediately introduce ethyl nitrite gas. Keep the reaction at 40-55°C until the gas is exhausted. The ethanol generated by the reaction is evaporated under reduced pressure, and the distillation is stopped at 90°C to obtain diacetyl monooxime. The yield is 82-87%.

2.Mix methyl ethyl ketone and concentrated hydrochloric acid, heat to 40°C, introduce gaseous ethyl nitrite for reaction, and control the temperature at 40~ 45℃:

After the reaction is completed, heat and steam out the fraction below 90°C (ethanol generated by the reaction), and the residue is crude diacetyl monooxime. Neutralize the crude product with concentrated ammonia until the pH value is 6 to 7, then dilute it with 1/2 of its volume of water, and distill away the ethanol until the distillate cannot burn. ,
Switch to superheated steam distillation, add an appropriate amount of refined salt to the collected diacetyl monooxime distillate, cool to below 0°C to precipitate crystals, filter, spin dry, then recrystallize with water, and dry to obtain the pure product.

Purpose

1. Pharmaceutical intermediates. Analytical reagents.

2.Used for qualitative inspection Ni²⁺ and Ni²⁺, Co2+, Pt⁴⁺ and Pd²⁺ are also used for photometric determination of urea and ureide.

2,7-dimethylquinoline

Published by BDMAEE on 2024-06-07 | Permalink

2,7-dimethylquinoline structural formula

Structural formula

Business number	0266
Molecular formula	C11H11N
Molecular weight	157.21
label	2,7-Methylquinaldine, m-Toluquinaldine

Numbering system

CAS number:93-37-8

MDL number:MFCD00006763

EINECS number:202-242-4

RTECS number:None

BRN number:None

PubChem number:24848739

Physical property data

1. Properties: needle-like crystals.

2. Density (g/mL, 25/4℃): 1.0611.

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 61

5. Boiling point ( ºC, normal pressure): 264～265

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

7. Refractive index: 1.6075.

8. Flash point (ºC): Not determined

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

p>

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in ethanol, ether and benzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.83

2. Molar volume (cm³/mol): 149.3

3. Isotonic specific volume (90.2K ): 380.5

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10-24cm3): 20.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

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 12.9

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 155

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

This product should be sealed and stored away from light.

Synthesis method

Heat the aniline with iodine to 170-175°C, add acetone dropwise, and stir vigorously while collecting the distillate. Aniline and the middle fraction 2,2,4 trimethyl-1,2-dihydroquinoline are separated from the reaction mixture and distillate by distillation under reduced pressure. The latter is heated and reacted with anhydrous aniline, metallic sodium and copper powder, and fractionated under reduced pressure from the reactants to obtain 2,4-dimethylquinoline with a yield of 80-90%.

Purpose

Used in organic synthesis. Dye intermediates.

2,4,6-Trihydroxybenzoic acid

Published by BDMAEE on 2024-05-30 | Permalink

2,4,6-Trihydroxybenzoic acid structural formula

Structural formula

Business number	01TL
Molecular formula	C7H6O5
Molecular weight	170.12
label	Phloroglucinol formic acid, 2,4,6-Trihydroxybenzoic acid monohydrate, Phloroglucinol carboxylic acid, Phloroglucinic acid, Phloroglucinolcarboxylic acid

Numbering system

CAS number:83-30-7

MDL number:MFCD00002453

EINECS number:201-467-5

RTECS number:DH8910000

BRN number:2212148

PubChem number:24889588

Physical property data

1. Physical property data

1. Character: Uncertain.

2. Density (g/mL,25/4℃) : Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):210

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

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

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

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

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

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

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

19. Solubility: Uncertain.

Toxicological data

Acute toxicity:

Mouse abdominal cavity LD50: >800 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 98

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 169

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

2,5-Dimethyl-1-phenylpyrrole

Published by BDMAEE on 2024-05-27 | Permalink

2,5-dimethyl-1-phenylpyrrole structural formula

Structural formula

Business number	01TG
Molecular formula	C12H13N
Molecular weight	171.24
label	1-phenyl-2,5-dimethylpyrrole, 2,5-Dimethyl-1-phenyl-1H-pyrrole, 1-Phenyl-2,5-dimethylpyrrole

Numbering system

CAS number:83-24-9

MDL number:MFCD00022464

EINECS number:201-461-2

RTECS number:None

BRN number:124370

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/ mL,air=1 ): Unsure

4. Melting point (ºC):50-51

5. Boiling point (ºC,Normal pressure):155-160

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturation vapor pressure (kPa,60ºC): Unsure

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

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

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

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

19. Solubility: Uncertain.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 56.33

2. Molar volume (m³/mol）：177.7

3. Isotonic specific volume (90.2K ): 427.1

4. Surface Tension (dyne/cm):33.3

5. Polarizability（10^-24cm³):22.33

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 4.9

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 151

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′,4′-Dimethylacetylacetanilide

Published by BDMAEE on 2024-05-23 | Permalink

2',4'-dimethylacetylacetanilide structural formula

Structural formula

Business number	02C2
Molecular formula	C12H15NO2
Molecular weight	205.25
label	AAMX, Acetoacet-m-xylidide

Numbering system

CAS number:97-36-9

MDL number:MFCD00039836

EINECS number:202-576-0

RTECS number:AK4585000

BRN number:None

PubChem number:24878218

Physical property data

1. Properties: White crystalline powder.

2. Density (g/mL, 20℃): 1.24

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 88-91

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

6. Boiling point (ºC, kPa): Undetermined

p>

7. Refractive index: Undetermined

8. Flash point (ºC): 171

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Rat oral LD50: 3mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 59.47

2. Molar volume (cm³/mol): 185.1

3. Isotonic specific volume (90.2K ): 470.9

4. Surface tension (dyne/cm): 41.8

5. Polarizability (10-24cm3): 23.57

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: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 8

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 250

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

It is synthesized from ethyl acetoacetate and 2,4-dimethylaniline.

Purpose

Mainly used as intermediates for dyes, organic pigments, and pesticides.

2,2′-dihydroxy-5,5′-dichlorophenyl sulfide

Published by BDMAEE on 2024-05-23 | Permalink

2,2'-dihydroxy-5,5'-dichlorophenyl sulfide structural formula

Structural formula

Business number	02BZ
Molecular formula	C12H8Cl2O2S
Molecular weight	287.16
label	Bis-(2-hydroxy-5-chlorophenyl) sulfide, 2,2′-Dihydroxy-5,5′-dichlorodiphenyl Sulfide, Bis(5-chloro-2-hydroxyphenyl) Sulfide

Numbering system

CAS number:97-24-5

MDL number:MFCD00031479

EINECS number:202-568-7

RTECS number:SN0350000

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): 175

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

6. Boiling point (ºC , kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: mouse peritoneal cavity LDL0: 250mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 72.18

2. Molar volume (cm³/mol): 180.7

3. Isotonic specific volume (90.2K ): 534.5

4. Surface tension (dyne/cm): 76.4

5. Polarizability (10-24cm3): 28.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 65.8

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 231

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. Uncertain number of stereocenters of chemical bonds: 0

15. Covalency��Number of units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2,2′-thiobis(4,6-dichlorophenol)

Published by BDMAEE on 2024-05-22 | Permalink

2,2'-Thiobis(4,6-dichlorophenol) structural formula

Structural formula

Business number	02BX
Molecular formula	C12H6Cl4O2S
Molecular weight	356.05
label	thiochlorophenol, Thiobisdichlorophenol, Beding, Schlorophenol, Sulfur double-dichlorophenol, Other small, antibacterial agent

Numbering system

CAS number:97-18-7

MDL number:MFCD00055727

EINECS number:202-565-0

RTECS number:SN0525000

BRN number:2003535

PubChem number:24900609

Physical property data

1. Properties: white crystalline powder.

2. Relative density (g/mL, 20℃): 1.73

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 185.5～186.5

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Insoluble in water, easily soluble in ethanol, acetone, ether, etc.

Toxicological data

1. Acute toxicity: Rat oral LD50:7mg/kg; Orally administered to miceLD50:760mg/kg; Mouse peritoneal cavityLD50：100mg/kg; Mice were intravenously injected with LD50: 18 m g/kg;2. Chronic toxicity/Carcinogenicity: oral administration in miceTDLo：12mg/kg/78W-I;

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 81.84

2. Molar volume (cm³/mol): 202.7

3. Isotonic specific volume (90.2K): 608.8

4. Surface tension (dyne/cm): 81.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 32.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 65.8

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 282

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

White crystalline powder, easily soluble in ethanol, acetone, soluble in dilute alkali solution, insoluble in water.
This product has low toxicity and almost no irritation to the skin.

Storage method

None

Synthesis method

1. Using phenol as raw material, it is first chlorinated to generate 2,4-dichlorophenol, and then sulfurized with sulfur monochloride to generate sulfur bisdichlorophenol. (1) Chlorination: 2,4-dichlorophenol is produced by reacting phenol with chlorine: First, melt the phenol and pass dry chlorine gas at 57-63°C for 35 hours. After the reaction is completed, 2,4-dichlorophenol is obtained. The yield can reach about 91.5%.

(2) Sulfided dichlorophenol React with sulfur monochloride in the presence of trichlorethylene and anhydrous aluminum trichloride to obtain sulfur bisdichlorophenol: add dichlorophenol, trichlorethylene, and anhydrous aluminum trichloride in the tank in sequence at 50 Add sulfur monochloride at ±2°C, complete the addition in about 2.5 hours, and then react at a constant temperature for 2 hours. Filter, wash with trichlorethylene and dry to obtain crude sulfur bisdichlorophenol. The yield can reach about 51.3%.

(3) Refined reaction Add crude sulfur bisdichlorophenol into the tank, then add sodium hydroxide solution, heat to dissolve, then cool to 0°C, add sodium chloride, stir to salt out, add saturated sodium chloride solution, and stir evenly. Leave to stand, filter, wash with saturated sodium chloride solution, and recover to obtain sodium thiobisdichlorophenate. Then dissolve it in distilled water, filter it, stir and add 3.5% hydrochloric acid at about 80°C to precipitate, let it stand, and separate the supernatant liquid. The precipitate is washed with distilled water until the pH value is 2, filtered, washed with water until the pH value is about 7, and dried to obtain thiobisdichlorophenol.

2. Using phenol as raw material Chlorination and sulfurization yield dichlorophenol sulfate.
Dry chlorine gas was passed into the molten phenol (57-63°C). After 35 hours, the yield of 2,4-dichlorophenol reached 91.5%. Then add dichlorophenol, trichlorethylene, and anhydrous aluminum trichloride to the reaction kettle, pass sulfur dichloride (SOCl2) at 48-52°C for 2.5 hours, and react at a constant temperature for 2 hours. After cooling, filter, wash with trichlorethylene, and dry to obtain crude thiochlorophenol. Dissolve crude thiochlorophenol in hot sodium hydroxide solution, add salt to salt out after cooling, and wash with saturated brine to obtain sodium thiochlorophenol. Sodium thiochlorophenol is dissolved in water, filtered and precipitated by adding dilute hydrochloric acid. After standing, filter out the precipitate, wash with water until neutral, and dry to obtain the finished product.

Purpose

1. This product is used as an antibacterial agent and a preservative for natural latex. It also has significant anti-coagulation effects. It can be used alone or in combination with ammonia. The general dosage is more than 0.001%. Latex can be added through emulsification or dispersion. Latex can also be added in the form of alkali metal or ammonium salts. This product is also used in the manufacture of anthelmintics and has a significant killing effect on paragonimiasis metacercariae. It is effective against Fasciolopsis and Clonorchis sinensis.
2.It is an antibacterial agent and veterinary drug. It can be used as a preservative for natural latex. It can be added to the latex through emulsification or dispersion. It can also be added to the latex in the form of alkali metal or ammonium salts. It also has a significant anti-coagulation effect. It can be used alone or It can be used together with ammonia, and the general dosage is more than 0.001%. It is effective in killing or treating paragonimiasis metacercariae, Fasciolopsis sinensis, and the tapeworm S. solium.

2,4-dinitroaniline

Published by BDMAEE on 2024-05-22 | Permalink

2,4-dinitroaniline structural formula

Structural formula

Business number	02BT
Molecular formula	C6H5N3O4
Molecular weight	183.12
label	Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:97-02-9

MDL number:MFCD00007151

EINECS number:202-553-5

RTECS number:BX9100000

BRN number:982999

PubChem number:24869580

Physical property data

1. Character: yellow needle crystal^[1]

2. Melting point (℃): 180^[2]

3. Boiling point (℃): 333.6^[3]

4. Relative density (water=1): 1.62^{[ 4]}

5. Relative vapor density (air = 1): 6.31^[5]

6. Octanol/water partition coefficient : 1.84^[6]

7. Flash point (℃): 223.9 (CC) ^[7]

8. Solubility: Insoluble in water, slightly soluble in ethanol, soluble in hot hydrochloric acid. ^[8]

Toxicological data

1. Skin/eye irritation:

Standard Dresser test: rabbit eye contact, 500mg/24HREACTION SEVERITY, moderate reaction;

2. Acute toxicity:

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Rat oral LD50: 285mg/kg; rat peritoneal cavity LDL0: 250mg/kg; mouse oral LD50: 370mg/kg; mouse peritoneal cavity LDL0: 400mg/kg; guinea pig oral LD50: 1050mg/kg;

3. Reproductive toxicity:

Inhalation of TCLo in rats 1-7 days after conception: 1100μg/m3/4HkgSEX/DURATION;

Pregnancy Rats 1-7 days inhaled TCLo: 17mg/m3/4HkgSEX/DURATION;

4. Mutagenicity:

Mutation microbial test: bacteria – Salmonella typhimurium, 10μg/ plate;

Mutation microorganism test: bacteria-Salmonella typhimurium, 2μg/plate;

Non-qualitative DNA comprehensive test: rat liver, 50μmol/L;

5. Acute toxicity^[9] LD50: 285mg/kg (rat oral)

6. Irritation ^[10] Rabbit eye: 500mg (24h), mild irritation.

Ecological data

1. Ecotoxicity^[11] LC50: 14.2mg/L (96h) (fathead minnow)

2. Biodegradability No data yet

3. Non-biodegradability^[12] In the air, when the hydroxyl radical concentration is 5.00×10⁵/cm³, the degradation half-life is 17.7h.

Molecular structure data

1. Molar refractive index: 43.58

2. Molar volume (cm³/mol): 115.3

3. Isotonic specific volume (90.2K ): 344.0

4. Surface tension (dyne/cm): 79.0

5. Polarizability (10-24cm3): 17.27

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 112

7. Chongyuan��Number: 13

8. Surface charge: 0

9. Complexity: 221

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. This product is highly toxic. Strongly irritating to skin and mucous membranes. It can be absorbed through the skin and cause poisoning, and is more toxic than nitroaniline. See m-nitroaniline.

2. Stability^[13] Stable

3. Incompatible substances^[14] Strong oxidants, strong acids, acid chlorides, acid anhydrides

4. Conditions to avoid contact ^[15] Heat

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5. Polymerization hazard^[16] No polymerization

6. Decomposition products^[17] sup> Nitrogen oxides, ammonia

Storage method

1. Storage precautions^[18] 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.

2. Packed in iron drums lined with plastic bags or cardboard drums, each drum is 40kg or 50kg. Keep dry during storage and transportation. Store and transport according to regulations on toxic and dangerous goods.

Synthesis method

Mainly adopts ammonolysis method

It is obtained by pressurized ammonolysis of 2,4-dinitrochlorobenzene. Add 15kg of open powder (sodium 1,2-dibutylnaphthalene-6-sulfonate), 300kg of 2,4-dinitrochlorobenzene, and 1350L of ammonia water (containing 150kg of ammonia) into the ammonolysis reaction pot, heat, and wait for 1 hour Raise the temperature to 80℃ or so and stop heating. Control the reaction temperature to 108-110°C and the pressure to 0.35-0.4MPa. Release the pressure after 4 hours of heat preservation reaction. The released ammonia gas is absorbed and reused with water. The reaction solution is cooled to below 35°C and filtered, and the filter cake is washed with cold water until it is close to neutral to obtain the finished product. The yield is 90-95%.

Purpose

1. Used in the manufacture of azo dyes and disperse dyes. It can also be used as a toner for printing inks and preservatives.

2. Used to prepare neutral dyes, sulfur dyes, azo dyes and disperse dyes, etc. Mainly used to prepare dyes such as sulfide deep blue 3R, dispersed red B, dispersed violet 2R, dispersed red violet P-R, dispersed deep blue HGL, permanent orange RN and so on. It is also used to prepare preservatives, pesticides, and toners for ink printing.

3. Used as azo dye intermediates, corrosion inhibitors, and analytical reagents. ^[19]

2,4-di-tert-butylphenol

Published by BDMAEE on 2024-05-20 | Permalink

2,4-di-tert-butylphenol structural formula

Structural formula

Business number	02BF
Molecular formula	C14H22O
Molecular weight	206.33
label	None

Numbering system

CAS number:96-76-4

MDL number:MFCD00008828

EINECS number:202-532-0

RTECS number:SK8260000

BRN number:1910383

PubChem number:24861534

Physical property data

1. Properties: Brown-yellow solid.

2. Density (g/mL, 20℃): 0.887

3. Solid phase standard combustion heat (enthalpy) (kJ·mol^-1 ): -8269.89

4. Melting point (ºC): 56

5. Boiling point (ºC, normal pressure): 264

6. Solid state standard claims heat (Enthalpy) (kJ·mol^-1): -383.4

7. Refractive index at room temperature (n²⁰): 1.5080

8. Flash point (ºC): 115

9. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -8356.60

10. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -296.7

11. Vapor pressure (mmHg, 84.5ºC): 1

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Soluble in methanol and ether, very slightly soluble in water.

Toxicological data

Acute toxicity: mouse peritoneal cavity LD50: 25mg/kg; mouse intravenous injection LD50: 100mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 64.90

2. Molar volume (cm³/mol): 221.2

3. Isotonic specific volume (90.2K ): 518.3

4. Surface tension (dyne/cm): 30.1

5. Polarizability (10-24cm3): 25.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 206

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

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is derived from the alkylation reaction of phenol and isobutylene.

Purpose

It can be used as an intermediate for antioxidants, stabilizers and ultraviolet absorbers.