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| CAS No.: | 302912-31-8 |
|---|---|
| Name: | ETHYL 4-CYANOBENZOYLFORMATE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C11H9NO3 |
| Molecular Weight: | 203.197 |
| Synonyms: | (4-Cyanophenyl)(oxo)aceticacid ethyl ester;Ethyl (4-cyanophenyl)oxoacetate;Ethyl2-(4-cyanophenyl)-2-oxoacetate;Ethyl 2-oxo-2-[4-cyanophenyl]acetate;Ethyl4-cyanobenzoylformate; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 350.3 °C at 760 mmHg |
| Flash Point: | 153 °C |
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Specification
The Benzeneacetic acid, 4-cyano-a-oxo-, ethyl ester, with the CAS registry number 302912-31-8, is also known as 4-Cyano-phenylglyoxylic acid ethyl ester. It belongs to the product categories of C10 to C11; Carbonyl Compounds; Esters. This chemical's molecular formula is C11H9NO3 and molecular weight is 203.19. What's more, its systematic name is Ethyl (4-cyanophenyl)(oxo)acetate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from strong oxidant. Besides, you should ensure the work place is well-ventilated.
Physical properties about Benzeneacetic acid, 4-cyano-a-oxo-, ethyl ester are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 7.5; (6)ACD/BCF (pH 7.4): 7.5; (7)ACD/KOC (pH 5.5): 147.26; (8)ACD/KOC (pH 7.4): 147.26; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 67.16 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 51.81 cm3; (15)Molar Volume: 166.1 cm3; (16)Polarizability: 20.53×10-24 cm3; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 153 °C; (20)Enthalpy of Vaporization: 59.49 kJ/mol; (21)Boiling Point: 350.3 °C at 760 mmHg; (22)Vapour Pressure: 4.43E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(C(=O)C(=O)OCC)cc1
(2) InChI: InChI=1/C11H9NO3/c1-2-15-11(14)10(13)9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3
(3) InChIKey: MGBZXMQPYAYPIQ-UHFFFAOYAC