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CAS No.: | 676602-31-6 |
---|---|
Name: | Methyl 3-cyano-4-fluorobenzoate |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C9H6FNO2 |
Molecular Weight: | 179.151 |
Synonyms: | Methyl 3-cyano-4-fluorobenzoate; |
Density: | 1.27 g/cm3 |
Boiling Point: | 267.5 °C at 760 mmHg |
Flash Point: | 115.6 °C |
PSA: | 50.09000 |
LogP: | 1.48398 |
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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