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Benzenamine,3-bromo-4-nitro- (40787-96-0)

Identification
Name:Benzenamine,3-bromo-4-nitro-
Synonyms:Aniline,3-bromo-4-nitro- (6CI);3-Bromo-4-nitroaniline;4-Nitro-3-bromoaniline;
CAS:40787-96-0
Molecular Formula: C6H5BrN2O2
Molecular Weight: 217.02
InChI: InChI=1/C6H5BrN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
Molecular Structure: (C6H5BrN2O2) Aniline,3-bromo-4-nitro- (6CI);3-Bromo-4-nitroaniline;4-Nitro-3-bromoaniline;
Properties
Flash Point: 159°C
Boiling Point: 339.3°Cat760mmHg
Density:1.812g/cm3
Refractive index:1.67
Specification:

The 3-Bromo-4-nitroaniline is an organic compound with the formula C6H5BrN2O2. The IUPAC name of this chemical is 3-bromo-4-nitroaniline. With the CAS registry number 40787-96-0, it is also named as 4-Amino-2-bromonitrobenzene.

Physical properties about 3-Bromo-4-nitroaniline are: (1)ACD/LogP: 2.39; (2)#H bond acceptors: 4; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 71.84 Å2; (6)Index of Refraction: 1.67; (7)Molar Refractivity: 44.725 cm3; (8)Molar Volume: 119.74 cm3; (9)Polarizability: 17.73×10-24cm3; (10)Surface Tension: 64.311 dyne/cm; (11)Density: 1.812 g/cm3; (12)Flash Point: 159.016 °C; (13)Enthalpy of Vaporization: 58.276 kJ/mol; (14)Boiling Point: 339.32 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(cc1Br)N
(2)InChI: InChI=1/C6H5BrN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
(3)InChIKey: RLAIFIDRVAAEBW-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C6H5BrN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
(5)Std. InChIKey: RLAIFIDRVAAEBW-UHFFFAOYSA-N

Flash Point: 159°C
Safety Data
 

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