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Benzenamine,4-bromo-N-phenyl- (54446-36-5)

Identification
Name:Benzenamine,4-bromo-N-phenyl-
Synonyms:4-Bromo-N-phenylbenzenamine;4-Bromodiphenylamine;N-(4-Bromophenyl)phenylamine;N-Phenyl-4-bromoaniline;p-Bromodiphenylamine;
CAS:54446-36-5
Molecular Formula: C12H10BrN
Molecular Weight: 248.12
InChI: InChI=1/C12H10BrN/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H
Molecular Structure: (C12H10BrN) 4-Bromo-N-phenylbenzenamine;4-Bromodiphenylamine;N-(4-Bromophenyl)phenylamine;N-Phenyl-4-bromoanilin...
Properties
Transport:UN 3077 9/PG 3
Melting Point: 85-89 °C
Density:1.16 g/cm3
Refractive index:1.659
Specification:

The 4-Bromodiphenylamine, with CAS registry number of 54446-36-5, belongs to the following product categories: (1)Aryl; (2)Organohalides. It has the systematic name of 3-bicyclo[3.2.1]octanyl 3-hydroxy-2-phenyl-propanoate. And it is also named benzeneacetic acid, alpha-(hydroxymethyl)-, bicyclo[3.2.1]oct-3-yl ester.

Physical properties about this chemical are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 46.53 Å2; (9)Index of Refraction: 1.565; (10)Molar Refractivity: 76.9 cm3; (11)Molar Volume: 236 cm3; (12)Polarizability: 30.48×10-24cm3; (13)Surface Tension: 47.5 dyne/cm; (14)Enthalpy of Vaporization: 71.41 kJ/mol; (15)Vapour Pressure: 6.49E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 4-Bromodiphenylamine irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
Besides this, this chemical is harmful if swallowed and it has risk of serious damage to the eyes. It is toxic to aquatic organisms, it may cause long-term adverse effects in the aquatic environment. So avoid release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure: 
(1)SMILES: c1ccc(cc1)C(CO)C(=O)OC2CC3CCC(C3)C2
(2)InChI: InChI=1/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2
(3)InChIKey: HHBXHTHQIDNQPQ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2
(5)Std. InChIKey: HHBXHTHQIDNQPQ-UHFFFAOYSA-N

Safety Data
 

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