CAS No.62088-13-5,3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	62088-13-5
Name:	3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
Article Data:	7

Formula:	C₁₂H₁₁NO₃
Molecular Weight:	217.224
Synonyms:	3-(3-Cyanophenyl)-3-oxopropanoicacid ethyl ester;Ethyl (m-cyanobenzoyl)acetate;Ethyl 3-(3-cyanophenyl)-3-oxopropanoate;
Density:	1.19 g/cm³
Boiling Point:	338 °C at 760 mmHg
Flash Point:	147.4 °C
PSA:	67.16000
LogP:	1.69418

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Specification

This chemical is called Benzenepropanoic acid, 3-cyano-b-oxo-, ethyl ester, and its systematic name is Ethyl 3-(3-cyanophenyl)-3-oxopropanoate. With the molecular formula of C₁₂H₁₁NO₃, its molecular weight is 217.22. The CAS registry number of this chemical is 62088-13-5.

Other characteristics of the Benzenepropanoic acid, 3-cyano-b-oxo-, ethyl ester can be summarised as followings: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.42; (6)ACD/BCF (pH 7.4): 6.38; (7)ACD/KOC (pH 5.5): 131.77; (8)ACD/KOC (pH 7.4): 130.9; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 67.16 Å²; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 56.44 cm³; (15)Molar Volume: 182.4 cm³; (16)Polarizability: 22.37×10^-24cm³; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 147.4 °C; (20)Enthalpy of Vaporization: 58.13 kJ/mol; (21)Boiling Point: 338 °C at 760 mmHg; (22)Vapour Pressure: 0.000101 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cc(C(=O)CC(=O)OCC)ccc1
2.InChI: InChI=1/C12H11NO3/c1-2-16-12(15)7-11(14)10-5-3-4-9(6-10)8-13/h3-6H,2,7H2,1H3
3.InChIKey: BKFPVHXPYUFQHT-UHFFFAOYAB