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534-85-0

Basic Information
CAS No.: 534-85-0
Name: 1,2-Benzenediamine,N1-phenyl-
Molecular Structure:
Molecular Structure of 534-85-0 (1,2-Benzenediamine,N1-phenyl-)
Formula: C12H12N2
Molecular Weight: 184.24
Synonyms: 1,2-Benzenediamine,N-phenyl- (9CI);o-Phenylenediamine, N-phenyl- (6CI,7CI,8CI);2-(N-Phenylamino)aniline;2-(Phenylamino)aniline;2-Aminodiphenylamine;2-Anilinoaniline;C.I. 50005;N-Phenyl-1,2-benzenediamine;N-Phenyl-1,2-diaminobenzene;N-Phenyl-1,2-phenylenediamine;N-Phenyl-N-(2-aminophenyl)amine;N-Phenyl-o-phenylenediamine;NSC 18731;NSC33960;o-Aminodiphenylamine;o-Semidine;
EINECS: 208-606-9
Density: 1.167 g/cm3
Melting Point: 77-82 °C
Boiling Point: 332.7 °C at 760 mmHg
Flash Point: 181.6 °C
Solubility: Soluble in acetone and chloroformbenzene
Appearance: Pink-violet or grey-brown crystalline powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 20/22-38-36/37/38
Safety: 22-24-28A-26
Transport Information:
PSA: 38.05000
LogP: 3.66660
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Specification

The 2-Aminodiphenylamine with CAS registry number of 534-85-0 is also known as N-Phenyl-1,2-benzenediamine. The IUPAC name is 2-N-Phenylbenzene-1,2-diamine. It belongs to product categories of Anilines, Aromatic Amines and Nitro Compounds; API Intermediates. Its EINECS registry number is 208-606-9. In addition, the formula is C12H12N2 and the molecular weight is 184.24. This chemical is a pink-violet or grey-brown crystalline powder and should be stored in sealed containers in cool and dry place.

Physical properties about 2-Aminodiphenylamine are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 18.38; (6)ACD/BCF (pH 7.4): 20; (7)ACD/KOC (pH 5.5): 272.98; (8)ACD/KOC (pH 7.4): 297.04; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.683; (13)Molar Refractivity: 59.86 cm3; (14)Molar Volume: 157.7 cm3; (15)Surface Tension: 53.4 dyne/cm; (16)Density: 1.167 g/cm3; (17)Flash Point: 181.6 °C; (18)Enthalpy of Vaporization: 57.55 kJ/mol; (19)Boiling Point: 332.7 °C at 760 mmHg; (20)Vapour Pressure: 0.000143 mmHg at 25 °C.

Preparation of 2-Aminodiphenylamine: it is prepared by reaction of 2-(allylamino)diphenylamine with by-products of phenazine and carbazol-1-ylamine. The reaction occurs at the temperature of 750 °C and pressure of 0.001. The yield is about 57%.

2-Aminodiphenylamine is prepared by reaction of 2-(allylamino)diphenylamine with by-products of phenazine and carbazol-1-ylamine.

Uses of 2-Aminodiphenylamine: it is used to produce (2-phenylamino-phenyl)-carbamic acid ethyl ester  by reaction with carbonochloridic acid ethyl ester. The reaction occurs with solvent CHCl3 and other condition of heating for 6 hours. The yield is about 87%.

2-Aminodiphenylamine is used to produce (2-phenylamino-phenyl)-carbamic acid ethyl ester  by reaction with carbonochloridic acid ethyl ester.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it is harmful by inhalation and if swallowed. During using it, do not breathe dust and avoid contact with skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2N
2. InChI: InChI=1S/C12H12N2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,13H2
3. InChIKey: NFCPRRWCTNLGSN-UHFFFAOYSA-N