2-phenylenediamine

4-Trifluoromethyl-1,2-phenylenediamine

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	04H8
Molecular formula	C7H7F3N2
Molecular weight	176.14
label	aromatic fluoride

Numbering system

CAS number:368-71-8

MDL number:MFCD00042456

EINECS number:None

RTECS number:None

BRN number:909258

PubChem number:24857762

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): 56-58

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

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 Properties: 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: 39.70

2. Molar volume (m³/mol）：127.5

3. isotonic specific volume (90.2K):316.1

4. Surface Tension (dyne/cm):37.7

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: 39.70

2. Molar volume (m³/mol）：127.5

3. isotonic specific volume (90.2K):316.1

4. Surface Tension (dyne/cm):37.7

5. Polarizability（10^-24cm³):15.74

Compute chemical data

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

2. Number of hydrogen bond donors: 2

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 52

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 157

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

alt: auto” align=left>5. Polarizability（10^-24cm³ ): 15.74

Compute chemical data

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

2. Number of hydrogen bond donors: 2

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 52

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 157

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

3,5-Bis(trifluoromethyl)-1,2-phenylenediamine

Published by BDMAEE on 2024-02-22 | Permalink

Structural formula

Business number	04GV
Molecular formula	C8H6F6N2
Molecular weight	244.14
label	Aromatic amino compounds

Numbering system

CAS number:367-65-7

MDL number:MFCD01631430

EINECS number:000-000-0

RTECS number:None

BRN number:3344332

PubChem ID:None

Physical property data

1. Physical property data

Properties: Not available

Density (g/mL, 25/4℃ ): Not available

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

Melting point (ºC): 42- 44

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refractive index: Not available

Flash point (ºC): Not available

Specific rotation (º) : Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Oil and water (octanol /water) logarithmic value of the distribution coefficient: not available

Explosion upper limit (%, V/V): not available

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

Solubility: Not available

Toxicological data

2. Toxicological data:

Acute toxicity:

Main irritant effects:

On the skin: Irritating to the skin and mucous membranes.

On the eyes: effects of irritation.

Sensitization: No known sensitizing effects.

Ecological data

3. Ecological data:

General notes

Water hazard level 1 (German regulations) (self-assessment through list) This substance has harmful effects on water Slightly harmful.

Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 44.68

2. Molar volume (cm³/mol): 161.0

3. Isotonic specific volume (90.2K ): 373.3

4. Surface tension (dyne/cm): 28.9

5. Polarizability (10^-24cm³): 17.71

Compute chemical data

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

2. Number of hydrogen bond donors: None

3. Number of hydrogen bond acceptors: None

4. Number of rotatable chemical bonds: None

5. Number of tautomers: None

6. Topological molecular polar surface area None

7. Number of heavy atoms: None

8. Surface charge: None

9. Complexity:��

10. Number of isotope atoms: None

11. Determined number of atomic stereocenters: None

12. Uncertain number of atomic stereocenters: None

13. Determine the number of stereocenters of chemical bonds: None

14. Uncertain number of stereocenters of chemical bonds: None

15. Number of covalent bond units :None

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

4-Nitro-o-phenylenediamine 4-nitro-1,2-phenylenediamine

Published by BDMAEE on 2024-01-10 | Permalink

Structural formula

Business number	02G0
Molecular formula	C6H7N3O2
Molecular weight	153.14
label	4-nitro-1,2-phenylenediamine, 4-Nitro-o-phenylenediamine, 1,2-Diamino-4-nitrobenzene, O2nc6h3(nh2)2

Numbering system

CAS number:99-56-9

MDL number:MFCD00007724

EINECS number:202-766-3

RTECS number:ST2975000

BRN number:608106

PubChem number:24886473

Physical property data

1. Properties: dark red needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 199-201

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

p>

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: Soluble in ethanol, acetone and hydrochloric acid solutions, difficult to Dissolved in water.

Toxicological data

1. Acute toxicity: Rat oral LD5O: 681mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 41.27

2. Molar volume (cm³/mol): 105.8

3. Isotonic specific volume (90.2K ): 314.4

4. Surface tension (dyne/cm): 77.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.36

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 97.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 156

10.�Number of atomic stereocenters: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13 .Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. 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

Heat a mixture of 23.8g 2,4-dinitroaniline, 240ml 95% ethanol and 120ml concentrated ammonia to 45°C, add hydrogen sulfide gas while stirring, and maintain the reaction at 45-55°C. After the reaction is completed, cool and precipitate 4-nitro-o-phenylenediamine. Dissolve the crude product obtained by filtration in hydrochloric acid, add activated carbon to decolorize, filter while hot, neutralize the filtrate with concentrated ammonia, filter, wash with water, and dry to obtain the finished product, with a yield of 52-58%.

Purpose

Mainly used for synthesizing drugs, synthetic pigments, dyes, etc.

4-Chloro-1,2-phenylenediamine 4-Chloro-1,2-phenylenediamine

Published by BDMAEE on 2023-12-28 | Permalink

Structural formula

Business number	029Z
Molecular formula	C6H7ClN2
Molecular weight	142.59
label	4-Chloro-1,2-diaminobenzene, 4-Chloro-o-phenylenediamine, p-Chloro-o-phenylenediamine, 4-Chloro-o-phenylenediamine, 1,2-diamino-4-chlorobenzene, 4-Chloro-o-phenylenediamine, 4-Chloro-o-phenylenediamine, 3,4-Diaminochlorobenzene, ClC6H3(NH2)2

Numbering system

CAS number:95-83-0

MDL number:MFCD00011691

EINECS number:202-456-8

RTECS number:SS8850000

BRN number:508472

PubChem number:24846834

Physical property data

1. Properties: Brown powder

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 70-73

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 Degree (º): Undetermined

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

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

Toxicological data

None

Ecological data

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: 39.62

2. Molar volume (cm³/mol): 105.9

3. Isotonic specific volume (90.2K ): 294.8

4. Surface tension (dyne/cm): 59.9

5. Polarizability (10-24cm3): 15.70

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Tautomerism.�Number: None

6. Topological molecule polar surface area 52

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. No Determine the number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is 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

None

Purpose

Used in organic synthesis.