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3-Bromo-4-cyano-2-hydroxy-1-aminobenzene

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Name

3-Bromo-4-cyano-2-hydroxy-1-aminobenzene

EINECS N/A
CAS No. 676124-40-6 Density 1.87 g/cm3
PSA 70.04000 LogP 2.18978
Solubility N/A Melting Point N/A
Formula C7H5BrN2O Boiling Point 334.2 °C at 760 mmHg
Molecular Weight 213.03 Flash Point 155.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 676124-40-6 (3-Bromo-4-cyano-2-hydroxy-1-aminobenzene) Hazard Symbols N/A
Synonyms

4-Amino-2-bromo-3-hydroxy-benzonitrile;4-Amino-2-bromo-3-hydroxybenzonitrile;Benzonitrile, 4-amino-2-bromo-3-hydroxy-;

Article Data 1

3-Bromo-4-cyano-2-hydroxy-1-aminobenzene Specification

The 3-Bromo-4-cyano-2-hydroxy-1-aminobenzene, with the CAS registry number 676124-40-6, is also known as Benzonitrile, 4-amino-2-bromo-3-hydroxy-. This chemical's molecular formula is C7H5BrN2O and formula weight is 213.03. What's more, its IUPAC name is 4-amino-2-bromo-3-hydroxybenzonitrile. 

Physical properties of 3-Bromo-4-cyano-2-hydroxy-1-aminobenzene are: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 1.91; (5)#H bond acceptors: 3; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 70.04 Å2; (9)Index of Refraction: 1.704; (10)Molar Refractivity: 44.18 cm3; (11)Molar Volume: 113.8 cm3; (12)Surface Tension: 86.6 dyne/cm; (13)Density: 1.87 g/cm3; (14)Flash Point: 155.9 °C; (15)Enthalpy of Vaporization: 60.01 kJ/mol; (16)Boiling Point: 334.2 °C at 760 mmHg; (17)Vapour Pressure: 6.68E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1C#N)Br)O)N
(2)InChI: InChI=1S/C7H5BrN2O/c8-6-4(3-9)1-2-5(10)7(6)11/h1-2,11H,10H2
(3)InChIKey: VGUIJZQPLIBOHZ-UHFFFAOYSA-N 

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