Basic information
- Name:
Benzenamine, 2-bromo-3,5-difluoro-
- Superlist Name:
- 4-Bromo-3,5-difluoroaniline
- CAS No.:
500357-40-4
- Molecular Structure:
- Formula:
- C6H4BrF2N
- Molecular Weight:
- 206.95
- Synonyms:
- NSC113318;
- Density:
- 1.788 g/cm3
- Boiling Point:
- 223.7 °C at 760 mmHg
- Flash Point:
- 89.1 °C
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Specification
The Benzenamine, 2-bromo-3,5-difluoro-, with the CAS registry number 500357-40-4, has the systematic name of 4-bromo-3,5-difluoroaniline. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H4BrF2N.
The characteristics of Benzenamine, 2-bromo-3,5-difluoro- are as followings: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 80.94; (6)ACD/BCF (pH 7.4): 80.96; (7)ACD/KOC (pH 5.5): 808.05; (8)ACD/KOC (pH 7.4): 808.23; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 38.16 cm3; (15)Molar Volume: 116.3 cm3; (16)Polarizability: 15.13×10-24cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.788 g/cm3; (19)Flash Point: 89.1 °C; (20)Enthalpy of Vaporization: 46.02 kJ/mol; (21)Boiling Point: 223.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0949 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cc(N)cc(F)c1Br
(2)InChI: InChI=1/C6H4BrF2N/c7-6-4(8)1-3(10)2-5(6)9/h1-2H,10H2
(3)InChIKey: DKKUSFDAHRASGO-UHFFFAOYAG
