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CAS No.: | 58920-80-2 |
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Name: | 1-Cyano-cyclohexanecarboxylic acidmethyl ester |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C9H13NO2 |
Molecular Weight: | 167.208 |
Synonyms: | 1-CYANO-CYCLOHEXANECARBOXYLIC ACIDMETHYL ESTER;methyl 1-cyanocyclohexanecarboxylate |
Density: | 1.06 g/cm3 |
Boiling Point: | 264.8 °C at 760 mmHg |
Flash Point: | 118.6 °C |
PSA: | 50.09000 |
LogP: | 1.63348 |
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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