3-Furancarboxylicacid, 2-(cyanomethyl)-, methyl ester (59760-33-7)

The systematic name of 2-(Cyanomethyl)-3-furancarboxylic acid methyl ester is methyl 2-(cyanomethyl)furan-3-carboxylate. With the CAS registry number 59760-33-7, it is also named as 3-Furancarboxylicacid, 2-(cyanomethyl)-, methyl ester. In addition, its molecular formula is C₈H₇NO₃ and its molecular weight is 165.15. 

The other characteristics of 2-(Cyanomethyl)-3-furancarboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 45; (8)ACD/KOC (pH 7.4): 45; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.23 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 39.789 cm³; (15)Molar Volume: 136.321 cm³; (16)Polarizability: 15.773×10^-24cm³; (17)Surface Tension: 43.948 dyne/cm; (18)Density: 1.211 g/cm³; (19)Flash Point: 134.8 °C; (20)Enthalpy of Vaporization: 53.926 kJ/mol; (21)Boiling Point: 299.281 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC)c1ccoc1CC#N
(2)InChI:InChI=1/C8H7NO3/c1-11-8(10)6-3-5-12-7(6)2-4-9/h3,5H,2H2,1H3
(3)InChIKey:KZOKNSQQKHSYLE-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C8H7NO3/c1-11-8(10)6-3-5-12-7(6)2-4-9/h3,5H,2H2,1H3
(5)Std. InChIKey:KZOKNSQQKHSYLE-UHFFFAOYSA-N