3-Cyano-4-fluorobenzoic acid supplier

Name
3-Cyano-4-fluorobenzoic acid
EINECS
CAS No. 171050-06-9
Article Data15
CAS DataBase
Density 1.42 g/cm³
Solubility
Melting Point 187-188 °C
Formula C₈H₄FNO₂
Boiling Point 322.4 °C at 760 mmHg
Molecular Weight 165.124
Flash Point 148.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Cyano-4-fluorobenzoic acid;4-Fluoro-3-cyanobenzoic acid;
PSA 61.09000
LogP 1.39558

3-Cyano-4-fluorobenzoic acid Specification

The Benzoicacid, 3-cyano-4-fluoro-, with the CAS registry number 171050-06-9, is also known as 4-Fluoro-3-cyanobenzoic acid. This chemical's molecular formula is C₈H₄FNO₂ and molecular weight is 165.12. What's more, its systematic name is 3-Cyano-4-fluorobenzoic acid.

Physical properties of Benzoicacid, 3-cyano-4-fluoro- are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -1.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.86; (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: 148.8 °C; (20)Enthalpy of Vaporization: 59.57 kJ/mol; (21)Boiling Point: 322.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000115 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(ccc1F)C(=O)O
(2)InChI: InChI=1/C8H4FNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)
(3)InChIKey: JMHGATOBRPWPBZ-UHFFFAOYSA-N

Product Name

3-Cyano-4-fluorobenzoic acid

3-Cyano-4-fluorobenzoic acid Specification

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