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Benzonitrile,2-(bromomethyl)-5-fluoro-

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Name

Benzonitrile,2-(bromomethyl)-5-fluoro-

EINECS N/A
CAS No. 217661-27-3 Density 1.591 g/cm3
PSA 23.79000 LogP 2.59228
Solubility N/A Melting Point 64.9-65.9 °C
Formula C8H5BrFN Boiling Point 263.576 °C at 760 mmHg
Molecular Weight 214.037 Flash Point 113.207 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 217661-27-3 (2-CYANO-4-FLUOROBENZYL BROMIDE) Hazard Symbols N/A
Synonyms

2-Cyano-4-fluorobenzyl bromide;3-Fluoro-6-bromomethylbenzonitrile;2-(Bromomethyl)-5-fluorobenzonitrile;

Article Data 12

Benzonitrile,2-(bromomethyl)-5-fluoro- Specification

The Benzonitrile,2-(bromomethyl)-5-fluoro-, with CAS registry number 217661-27-3, has the systematic name of 2-(bromomethyl)-5-fluorobenzonitrile. Besides this, it is also called 2-Cyano-4-fluorobenzyl bromide. And the chemical formula of this chemical is C8H5BrFN.

Physical properties of Benzonitrile,2-(bromomethyl)-5-fluoro-: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 26; (6)ACD/BCF (pH 7.4): 26; (7)ACD/KOC (pH 5.5): 360; (8)ACD/KOC (pH 7.4): 360; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 43.785 cm3; (15)Molar Volume: 134.548 cm3; (16)Polarizability: 17.358×10-24cm3; (17)Surface Tension: 46.582 dyne/cm; (18)Density: 1.591 g/cm3; (19)Flash Point: 113.207 °C; (20)Enthalpy of Vaporization: 50.141 kJ/mol; (21)Boiling Point: 263.576 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1ccc(F)cc1C#N
(2)InChI: InChI=1/C8H5BrFN/c9-4-6-1-2-8(10)3-7(6)5-11/h1-3H,4H2
(3)InChIKey: SROUFENEQQOQIW-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H5BrFN/c9-4-6-1-2-8(10)3-7(6)5-11/h1-3H,4H2
(5)Std. InChIKey: SROUFENEQQOQIW-UHFFFAOYSA-N

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