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| CAS No.: | 56326-98-8 |
|---|---|
| Name: | 4-CYANO-4-(4-FLUOROPHENYL)CYCLOHEXANONE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C13H12FNO |
| Molecular Weight: | 217.243 |
| Synonyms: | 4-Cyano-4-(4-fluorophenyl)cyclohexanone;4-Cyano-4-(4-fluorophenyl)cyclohexan-1-one; |
| EINECS: | 260-111-7 |
| Density: | 1.19g/cm3 |
| Melting Point: | 91-94°C |
| Boiling Point: | 373.6 °C at 760 mmHg |
| Flash Point: | 179.8 °C |
| Transport Information: | UN3439 |
| PSA: | 40.86000 |
| LogP: | 2.73018 |
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Specification
The Cyclohexanecarbonitrile,1-(4-fluorophenyl)-4-oxo-, with CAS registry number 56326-98-8, has the systematic name of 1-(4-fluorophenyl)-4-oxocyclohexanecarbonitrile. Besides this, it is also called 4-Cyano-4-(4-fluorophenyl)cyclohexanone. And the chemical formula of this chemical is C13H12FNO. What's more, its EINECS is 260-111-7.
Physical properties of Cyclohexanecarbonitrile,1-(4-fluorophenyl)-4-oxo-: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.48; (6)ACD/BCF (pH 7.4): 9.48; (7)ACD/KOC (pH 5.5): 174.15; (8)ACD/KOC (pH 7.4): 174.15; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 57.3 cm3; (15)Molar Volume: 182.3 cm3; (16)Polarizability: 22.71×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 179.8 °C; (20)Enthalpy of Vaporization: 62.09 kJ/mol; (21)Boiling Point: 373.6 °C at 760 mmHg; (22)Vapour Pressure: 8.84E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C2(C#N)CCC(=O)CC2
(2)InChI: InChI=1/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
(3)InChIKey: FNWWTNNFZGBMEM-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
(5)Std. InChIKey: FNWWTNNFZGBMEM-UHFFFAOYSA-N