Benzoic acid,3-cyano-5-methoxy-, methyl ester (661458-28-2)

The Ethyl 3-methoxy-5-cyanobenzoate, with CAS registry number 661458-28-2, has the systematic name of benzoic acid, 3-cyano-5-methoxy-, ethyl ester. Besides this, it is also called Ethyl 3-cyano-5-methoxybenzoate. And the chemical formula of this chemical is C₁₁H₁₁NO₃.

Physical properties of Ethyl 3-methoxy-5-cyanobenzoate: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 23.74; (6)ACD/BCF (pH 7.4): 23.74; (7)ACD/KOC (pH 5.5): 335.91; (8)ACD/KOC (pH 7.4): 335.91; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.32 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 53.42 cm³; (15)Molar Volume: 174.8 cm³; (16)Polarizability: 21.18×10^-24cm³; (17)Surface Tension: 46 dyne/cm; (18)Enthalpy of Vaporization: 56.14 kJ/mol; (19)Vapour Pressure: 0.000332 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cc(cc(c1)OC)C#N
(2)InChI: InChI=1/C11H11NO3/c1-3-15-11(13)9-4-8(7-12)5-10(6-9)14-2/h4-6H,3H2,1-2H3
(3)InChIKey: GGUMQTRVPNLXEF-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H11NO3/c1-3-15-11(13)9-4-8(7-12)5-10(6-9)14-2/h4-6H,3H2,1-2H3
(5)Std. InChIKey: GGUMQTRVPNLXEF-UHFFFAOYSA-N