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| CAS No.: | 163451-81-8 |
|---|---|
| Name: | A77 1726 |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C12H9F3N2O2 |
| Molecular Weight: | 270.06 |
| Synonyms: | (Z)-2-Cyano-a',a',a'-trifluoro-3-hydroxy-p-crotonotoluidide; |
| EINECS: | 642-273-4 |
| Density: | 1.424 g/cm3 |
| Melting Point: | 229-232°C |
| Boiling Point: | 410.8 °C at 760 mmHg |
| Flash Point: | 202.3 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 73.12000 |
| LogP: | 3.07248 |
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Specification
The CAS registry number of 2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (2Z)- is 163451-81-8. The systematic name is (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide. In addition, the molecular formula is C12H9F3N2O2 and the molecular weight is 270.06. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (2Z)- are: (1)ACD/LogP: 2.51; (2)ACD/LogD (pH 5.5): 1.84; (3)ACD/LogD (pH 7.4): 0.08; (4)ACD/BCF (pH 5.5): 10.23; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 118.58; (7)ACD/KOC (pH 7.4): 2.06; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 73.12 Å2; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 60.59 cm3; (14)Molar Volume: 189.6 cm3; (15)Polarizability: 24.02 ×10-24cm3; (16)Surface Tension: 45.3 dyne/cm; (17)Density: 1.424 g/cm3; (18)Flash Point: 202.3 °C; (19)Enthalpy of Vaporization: 69.93 kJ/mol; (20)Boiling Point: 410.8 °C at 760 mmHg; (21)Vapour Pressure: 1.74E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(/C)O
(2)Std. InChI: InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
(3)Std. InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N