Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1-Cyanocyclohexaneacetic acid |
EINECS | N/A |
CAS No. | 133481-09-1 | Density | 1.132 g/cm3 |
PSA | 61.09000 | LogP | 1.93518 |
Solubility | N/A | Melting Point |
98-100 °C |
Formula | C9H13NO2 | Boiling Point | 356.644 °C at 760 mmHg |
Molecular Weight | 167.208 | Flash Point | 169.492 °C |
Transport Information | N/A | Appearance | White Solid |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
1-Cyanocyclohexaneaceticacid; |
Article Data | 8 |
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