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CAS No.: | 20374-48-5 |
---|---|
Name: | 2-CYANO-3-(4-METHYLPHENYL)ACRYLIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C11H8NO2 |
Molecular Weight: | 187.198 |
Synonyms: | (2E)-2-cyano-3-(4-methylphenyl)prop-2-enoate; |
Density: | 1.239±0.06 g/cm3(Predicted) |
Melting Point: | 199-202 |
Boiling Point: | 352.5 °C at 760 mmHg |
Flash Point: | 167 °C |
Hazard Symbols: | Xi,T |
Risk Codes: | 25 |
Safety: | 45 |
PSA: | 61.09000 |
LogP: | 1.98658 |
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The (E)-2-Cyano-3-(4-methylphenyl)prop-2-enoate, with the CAS registry number 20374-48-5, is also known as (2E)-2-cyano-3-(4-methylphenyl)prop-2-enoate. This chemical's molecular formula is C11H8NO2 and molecular weight is 186.1873. What's more, its IUPAC name is called (E)-2-Cyano-3-(4-methylphenyl)prop-2-enoate.
Physical properties about (E)-2-Cyano-3-(4-methylphenyl)prop-2-enoate are: (1) ACD/LogP: 2.52; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.15; (4) ACD/LogD (pH 7.4): -1.22; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 61.09 Å2; (13) Flash Point: 167 °C; (14) Enthalpy of Vaporization: 63.03 kJ/mol; (15) Boiling Point: 352.5 °C at 760 mmHg; (16) Vapour Pressure: 1.42E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)C(/C#N)=C/c1ccc(cc1)C
(2) InChI: InChI=1/C11H9NO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-6H,1H3,(H,13,14)/p-1/b10-6+
(3) InChIKey: VSMAAVBAABUVMQ-BORUIIDFBL