Methyl 3-cyano-4-fluorobenzoate supplier

Name
Methyl 3-cyano-4-fluorobenzoate
EINECS
CAS No. 676602-31-6
Article Data13
CAS DataBase
Density 1.27 g/cm³
Solubility
Melting Point
Formula C₉H₆FNO₂
Boiling Point 267.5 °C at 760 mmHg
Molecular Weight 179.151
Flash Point 115.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl 3-cyano-4-fluorobenzoate;
PSA 50.09000
LogP 1.48398

Methyl 3-cyano-4-fluorobenzoate Specification

The Benzoic acid, 3-cyano-4-fluoro-, methyl ester has the CAS registry number 676602-31-6. This chemical's molecular formula is C₉H₆FNO₂ and formula weight is 179.15. What's more, its systematic name is Methyl 3-cyano-4-fluorobenzoate.

Physical properties of Benzoic acid, 3-cyano-4-fluoro-, methyl ester are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/BCF (pH 5.5): 11.48; (5)ACD/KOC (pH 5.5): 199.69; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 50.09 Å²; (10)Index of Refraction: 1.515; (11)Molar Refractivity: 42.54 cm³; (12)Molar Volume: 140.9 cm³; (13)Surface Tension: 44.5 dyne/cm; (14)Density: 1.27 g/cm³; (15)Flash Point: 115.6 °C; (16)Enthalpy of Vaporization: 50.56 kJ/mol; (17)Boiling Point: 267.5 °C at 760 mmHg; (18)Vapour Pressure: 0.0081 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1ccc(c(c1)C#N)F
(2)InChI: InChI=1S/C9H6FNO2/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-4H,1H3
(3)InChIKey: UCOJKDQJOVWXRE-UHFFFAOYSA-N

Product Name

Methyl 3-cyano-4-fluorobenzoate

Methyl 3-cyano-4-fluorobenzoate Specification

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