Basic information
- Name:
Benzeneacetonitrile, a-(1-hydroxycyclohexyl)-4-methoxy-
- Superlist Name:
- 1-(Hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile
- CAS No.:
131801-69-9
- Molecular Structure:
- Formula:
- C15H19NO2
- Molecular Weight:
- 245.32
- Synonyms:
- 1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol;1-[Cyano(p-methoxyphenyl)methyl]cyclohexanol;
- Density:
- 1.142 g/cm3
- Boiling Point:
- 410.146 °C at 760 mmHg
- Flash Point:
- 201.849 °C
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Specification
The 1-(Hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile with its cas register number is 131801-69-9. It also can be called as Benzeneacetonitrile, a-(1-hydroxycyclohexyl)-4-methoxy- and the Systematic name about this chemical is (1-hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile. It belongs to the Velafaxine and API intermediates.
Physical properties about 1-(Hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile are: (1)ACD/LogP: 2.12; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 39; (5)ACD/BCF (pH 7.4): 39; (6)ACD/KOC (pH 5.5): 482; (7)ACD/KOC (pH 7.4): 482; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 53.25Å2; (12)Index of Refraction: 1.561; (13)Molar Refractivity: 69.561 cm3; (14)Molar Volume: 214.814 cm3; (15)Polarizability: 27.576x10-24cm3; (16)Surface Tension: 48.144 dyne/cm; (17)Enthalpy of Vaporization: 69.848 kJ/mol.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(c1ccc(OC)cc1)C2(O)CCCCC2CopyCopied
(2)InChI: InChI=1/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
(3)InChIKey: ASYJSBPNAIDUHX-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
(5)Std. InChIKey: ASYJSBPNAIDUHX-UHFFFAOYSA-N
