Methyl 1-cyanocyclohexanecarboxylate supplier

Name
1-Cyano-cyclohexanecarboxylic acidmethyl ester
EINECS
CAS No. 58920-80-2
Article Data13
CAS DataBase
Density 1.06 g/cm³
Solubility
Melting Point
Formula C₉H₁₃NO₂
Boiling Point 264.8 °C at 760 mmHg
Molecular Weight 167.208
Flash Point 118.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-CYANO-CYCLOHEXANECARBOXYLIC ACIDMETHYL ESTER;methyl 1-cyanocyclohexanecarboxylate
PSA 50.09000
LogP 1.63348

Methyl 1-cyanocyclohexanecarboxylate Specification

The CAS registry number of 1-Cyano-cyclohexanecarboxylic acidmethyl ester is 58920-80-2. This chemical's molecular formula is C₉H₁₃NO₂ and molecular weight is 167.20502. What's more, its systematic name is Methyl 1-cyanocyclohexanecarboxylate.

Physical properties about 1-Cyano-cyclohexanecarboxylic acidmethyl ester: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.72; (6)ACD/BCF (pH 7.4): 4.72; (7)ACD/KOC (pH 5.5): 105.72; (8)ACD/KOC (pH 7.4): 105.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 43.47 cm³; (15)Molar Volume: 156.4 cm³; (16)Surface Tension: 39.4 dyne/cm; (17)Density: 1.06 g/cm³; (18)Flash Point: 118.6 °C; (19)Enthalpy of Vaporization: 50.27 kJ/mol; (20)Boiling Point: 264.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00952 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)C1(C#N)CCCCC1
(2) InChI: InChI=1/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3
(3) InChIKey: PVFHKRCUWUPRFA-UHFFFAOYAJ

Product Name

1-Cyano-cyclohexanecarboxylic acidmethyl ester

Methyl 1-cyanocyclohexanecarboxylate Specification

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