Name: 3-BROMO-2-HYDROXYBENZONITRILE
SKU: 13073-28-4

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Basic Information

Molecular Structure:
CAS No.:	13073-28-4
Name:	3-BROMO-2-HYDROXYBENZONITRILE
Article Data:	9

Formula:	C₇H₄BrNO
Molecular Weight:	198.019
Synonyms:	Salicylonitrile,3-bromo- (8CI);3-Bromo-2-hydroxybenzonitrile;
Density:	1.79 g/cm³
Melting Point:	118-122 °C
Boiling Point:	248.2 °C at 760 mmHg
Flash Point:	103.9 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	44.02000
LogP:	2.02638

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Specification

The Benzonitrile,3-bromo-2-hydroxy-, with the CAS registry number is 13073-28-4. It belongs to the product categories of Aromatic Nitriles; C6 to C7Organic Building Blocks; Cyanides/Nitriles; Nitrogen Compounds; Oxygen Compounds; Phenols. This chemical's molecular formula is C₇H₄BrNO and molecular weight is 198.0168. What's more, its systematic name is called 3-Bromo-2-hydroxybenzonitrile. In addition, this chemical is harmful if swallowed and may cause damage to health.

Physical properties about Benzonitrile,3-bromo-2-hydroxy- are: (1)ACD/LogP: 2.31; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 19.26; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 247.01; (8)ACD/KOC (pH 7.4): 7.48; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.02 Å²; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 40.57 cm³; (15)Molar Volume: 110.3 cm³; (16)Polarizability: 16.08×10^-24 cm³; (17)Surface Tension: 69.9 dyne/cm; (18)Density: 1.79 g/cm³; (19)Flash Point: 103.9 °C; (20)Enthalpy of Vaporization: 50.51 kJ/mol; (21)Boiling Point: 248.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0155 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1c(C#N)cccc1Br
(2) InChI: InChI=1/C7H4BrNO/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H
(3) InChIKey: BUWXNBPLRLEXOZ-UHFFFAOYAN