2-Cyano-5-fluorobenzoic acid supplier

Name
Benzoic acid, 2-cyano-5-fluoro- (9CI)
EINECS
CAS No. 518070-24-1
Article Data3
CAS DataBase
Density 1.42 g/cm³
Solubility
Melting Point
Formula C₈H₄FNO₂
Boiling Point 345.5 °C at 760 mmHg
Molecular Weight 165.124
Flash Point 162.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-cyano-5-fluorobenzoic acid;benzoic acid, 2-cyano-5-fluoro-;
PSA 61.09000
LogP 1.39558

2-Cyano-5-fluorobenzoic acid Specification

The Benzoic acid,2-cyano-5-fluoro-, with the CAS registry number 518070-24-1, has the systematic name of 2-cyano-5-fluorobenzoic acid. It belongs to the product category of Halide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₈H₄FNO₂.

The characteristics of Benzoic acid,2-cyano-5-fluoro- are as followings: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.21; (4)ACD/LogD (pH 7.4): -1.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 37.7 cm³; (15)Molar Volume: 115.8 cm³; (16)Polarizability: 14.94×10^-24cm³; (17)Surface Tension: 58.8 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 162.8 °C; (20)Enthalpy of Vaporization: 62.22 kJ/mol; (21)Boiling Point: 345.5 °C at 760 mmHg; (22)Vapour Pressure: 2.33E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1c(cc(F)cc1)C(=O)O
(2)InChI: InChI=1/C8H4FNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3H,(H,11,12)
(3)InChIKey: MUQWLBDSRBARGV-UHFFFAOYAI

Product Name

Benzoic acid, 2-cyano-5-fluoro- (9CI)

2-Cyano-5-fluorobenzoic acid Specification

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