CAS No.133481-09-1,1-Cyanocyclohexaneacetic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	133481-09-1
Name:	1-Cyanocyclohexaneacetic acid
Article Data:	8

Formula:	C₉H₁₃NO₂
Molecular Weight:	167.208
Synonyms:	1-Cyanocyclohexaneaceticacid;
Density:	1.132 g/cm³
Melting Point:	98-100 °C
Boiling Point:	356.644 °C at 760 mmHg
Flash Point:	169.492 °C
Appearance:	White Solid
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	61.09000
LogP:	1.93518

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Specification

The systematic name of 1-Cyanocyclohexaneacetic acid is (1-Cyanocyclohexyl)acetic acid. With the CAS registry number 133481-09-1, it is also named as Cyclohexaneacetic acid,1-cyano-. The product's categories are intermediates & fine chemicals, neurochemicals and pharmaceuticals. In addition, its molecular formula is C₉H₁₃NO₂ and its molecular weight is 167.21. Besides, it is white solid, which is used as a gabapentin analogue for treatment of neurological disorders.

The other characteristics of 1-Cyanocyclohexaneacetic acid can be summarized as: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13; (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)Index of Refraction: 1.498; (14)Molar Refractivity: 43.274 cm³; (15)Molar Volume: 147.755 cm³; (16)Polarizability: 17.155×10^-24cm³; (17)Surface Tension: 47.918 dyne/cm; (18)Density: 1.132 g/cm³; (19)Flash Point: 169.492 °C; (20)Melting Point: 98-100 °C; (21)Enthalpy of Vaporization: 66.125 kJ/mol; (22)Boiling Point: 356.644 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)CC1(CCCCC1)C#N
(2)InChI:InChI=1/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)
(3)InChIKey:YGFXLCAKCKPSQQ-UHFFFAOYAD
(4)Std. InChI:InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)
(5)Std. InChIKey:YGFXLCAKCKPSQQ-UHFFFAOYSA-N