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| CAS No.: | 49744-93-6 |
|---|---|
| Name: | 3-(4-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C12H11NO3 |
| Molecular Weight: | 217.224 |
| Synonyms: | 3-(4-Cyanophenyl)-3-oxopropanoicacid ethyl ester;Ethyl (4-cyanobenzoyl)acetate;Ethyl (p-cyanobenzoyl)acetate;Ethyl 3-(4-cyanophenyl)-3-oxopropanoate; |
| Density: | 1.19 g/cm3 |
| Boiling Point: | 358.1 °C at 760 mmHg |
| Flash Point: | 156.5 °C |
| PSA: | 67.16000 |
| LogP: | 1.69418 |
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- Total:29 Page 1 of 1 1
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Specification
The Benzenepropanoic acid,4-cyano-b-oxo-, ethyl ester, with the CAS registry number 49744-93-6, has the systematic name of ethyl 3-(4-cyanophenyl)-3-oxopropanoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H11NO3.
The characteristics of Benzenepropanoic acid,4-cyano-b-oxo-, ethyl ester are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 7.13; (6)ACD/BCF (pH 7.4): 6.91; (7)ACD/KOC (pH 5.5): 142; (8)ACD/KOC (pH 7.4): 137.56; (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: 156.5 °C; (20)Enthalpy of Vaporization: 60.35 kJ/mol; (21)Boiling Point: 358.1 °C at 760 mmHg; (22)Vapour Pressure: 2.61E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(C(=O)CC(=O)OCC)cc1
(2)InChI: InChI=1/C12H11NO3/c1-2-16-12(15)7-11(14)10-5-3-9(8-13)4-6-10/h3-6H,2,7H2,1H3
(3)InChIKey: ITKQVWKZLCNILF-UHFFFAOYAW