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118804-39-0

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Basic Information
CAS No.: 118804-39-0
Name: 3-Bromo-2-chloroaniline
Molecular Structure:
Molecular Structure of 118804-39-0 (3-Bromo-2-chloroaniline)
Formula: C6H5BrClN
Molecular Weight: 206.4676
Synonyms: 3-Bromo-2-chloro-aniline;
Density: 1.722 g/cm3
Boiling Point: 267.1 °C at 760 mmHg
Flash Point: 115.3 °C
PSA: 26.02000
LogP: 3.26590
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Specification

The 3-Bromo-2-chloroaniline, with the CAS registry number of 118804-39-0, is also known as 3-Bromo-2-chloro-aniline. This chemical's molecular formula is C6H5BrClN and molecular weight is 206.4676. What's more, its IUPAC name is 3-Bromo-2-chloroaniline.

Physical properties about 3-Bromo-2-chloroaniline are: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.95; (6)ACD/BCF (pH 7.4): 108.96; (7)ACD/KOC (pH 5.5): 999.63; (8)ACD/KOC (pH 7.4): 999.75; (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: 1.638; (14)Molar Refractivity: 43.07 cm3; (15)Molar Volume: 119.8 cm3; (16)Surface Tension: 50.4 dyne/cm; (17)Density: 1.722 g/cm3; (18)Flash Point: 115.3 °C; (19)Enthalpy of Vaporization: 50.51 kJ/mol; (20)Boiling Point: 267.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00831 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1c(N)cccc1Br
(2) InChI: InChI=1/C6H5BrClN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
(3) InChIKey: HKNLHCGTRMCOLV-UHFFFAOYAV