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CAS No.: | 83901-88-6 |
---|---|
Name: | 4-Cyanomethylbenzoic acid |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C11H11NO2 |
Molecular Weight: | 189.214 |
Synonyms: | ethyl 4-cyanomethylbenzoate; |
Density: | 1.113 g/cm3 |
Melting Point: | 28 °C |
Boiling Point: | 325.971 °C at 760 mmHg |
Flash Point: | 153.252 °C |
PSA: | 50.09000 |
LogP: | 1.92938 |
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The 4-(Cyanomethyl)benzoic acid ethyl ester, with the CAS registry number 83901-88-6, has molecular formula is C11H11NO2 and molecular weight is 189.21. Its systematic name is called ethyl 4-(cyanomethyl)benzoate.
Physical properties of 4-(Cyanomethyl)benzoic acid ethyl ester: (1)ACD/LogP: 1.68; (2)#H bond acceptors: 3; (3)#H bond donors: 0; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 50.09 Å2; (6)Index of Refraction: 1.525; (7)Molar Refractivity: 52.122 cm3; (8)Molar Volume: 170.033 cm3; (9)Surface Tension: 43.55 dyne/cm; (10)Density: 1.113 g/cm3; (11)Flash Point: 153.252 °C; (12)Enthalpy of Vaporization: 56.814 kJ/mol; (13)Boiling Point: 325.971 °C at 760 mmHg; (14)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(cc1)C(=O)OCC
(2)InChI: InChI=1/C11H11NO2/c1-2-14-11(13)10-5-3-9(4-6-10)7-8-12/h3-6H,2,7H2,1H3
(3)InChIKey: IOZDJXZPSPNHRS-UHFFFAOYAL