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33786-90-2

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Basic Information
CAS No.: 33786-90-2
Name: 5-Bromo-1,3-phenylenediamine
Article Data: 7
Molecular Structure:
Molecular Structure of 33786-90-2 (5-Bromo-1,3-phenylenediamine)
Formula: C6H7BrN2
Molecular Weight: 187.039
Synonyms: 5-Bromo-1,3-benzenediamine;5-Bromo-1,3-phenylenediamine;5-Bromobenzene-1,3-diamine;1-Bromo-3,5-diaminobenzene, 5-Bromophenylene-1,3-diamine
Density: 1.698 g/cm3
Melting Point: 92 °C
Boiling Point: 336.144 °C at 760 mmHg
Flash Point: 157.094 °C
PSA: 52.04000
LogP: 2.77590
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Specification

The 5-Bromobenzene-1,3-diamine is an organic compound with the formula C6H7BrN2. The systematic name of this chemical is 5-bromobenzene-1,3-diamine. With the CAS registry number 33786-90-2, it is also named as 5-Bromo-1,3-phenylenediamine.

Physical properties about 5-Bromobenzene-1,3-diamine are: (1)ACD/LogP: 0.98; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 5; (5)ACD/BCF (pH 7.4): 5; (6)ACD/KOC (pH 5.5): 112; (7)ACD/KOC (pH 7.4): 114; (8)#H bond acceptors: 2; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 52.04 Å2; (12)Index of Refraction: 1.696; (13)Molar Refractivity: 42.415 cm3; (14)Molar Volume: 110.179 cm3; (15)Polarizability: 16.815×10-24cm3; (16)Surface Tension: 62.216 dyne/cm; (17)Density: 1.698 g/cm3; (18)Flash Point: 157.094 °C; (19)Enthalpy of Vaporization: 57.927 kJ/mol; (20)Boiling Point: 336.144 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1cc(Br)cc(N)c1
(2)InChI: InChI=1/C6H7BrN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2
(3)InChIKey: MCGDFFHOFXZDDV-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H7BrN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2
(5)Std. InChIKey: MCGDFFHOFXZDDV-UHFFFAOYSA-N