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| CAS No.: | 91161-85-2 |
|---|---|
| Name: | trans-4-(4-Chlorophenyl)-1-acetylcyclohexane |
| Molecular Structure: | |
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| Formula: | C14H17ClO |
| Molecular Weight: | 236.74 |
| Synonyms: | trans-4-(p-Chlorophenyl)-1-acetylcyclohexane Atovaquone intermediate; |
| Density: | 1.107 |
| PSA: | 17.07000 |
| LogP: | 4.20280 |
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Specification
The trans-4-(4-Chlorophenyl)-1-acetylcyclohexane, with the CAS registry number 91161-85-2, is also known as 1-[trans-4-(4-Chlorophenyl)cyclohexyl]ethanone.It belongs to the product Organic matters,Pharmaceutical Intermediates.This chemical's molecular formula is C14H17ClO and molecular weight is 236.73. What's more,Its systematic name is 1-[trans-4-(4-Chlorophenyl)cyclohexyl]ethanone.
Physical properties about trans-4-(4-Chlorophenyl)-1-acetylcyclohexane are: (1)ACD/LogP: 3.96±0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/LogD (pH 7.4): 3.96; (5)ACD/BCF (pH 5.5): 599.27; (6)ACD/BCF (pH 7.4): 599.27; (7)ACD/KOC (pH 5.5): 3387.08; (8)ACD/KOC (pH 7.4): 3387.08; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 66.2±0.3 cm3; (14)Molar Volume: 213.8±3.0 cm3; (15)Polarizability: 26.3±0.5 10-24cm3; (16)Surface Tension: 38.6±3.0 dyne/cm; (17)Density: 1.1±0.1 g/cm3 ; (18)Flash Point: 197.8±19.0 °C; (19)Enthalpy of Vaporization: 58.5±3.0 kJ/mol; (20)Boiling Point: 341.7±42.0 °C at 760 mmHg; (21)Vapour Pressure: 0.0±0.7 mmHg at 25°C;
You can still convert the following datas into molecular structure:
(1)SMILES:CC(=O)[C@H]1CC[C@@H](CC1)c2ccc(cc2)Cl;
(2)Std. InChI:InChI=1S/C14H17ClO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h6-9,11-12H,2-5H2,1H3/t11-,12-;
(3)Std. InChIKey:FLHSIPCMAJDSGB-HAQNSBGRSA-N.