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CAS No.: | 16801-63-1 |
---|---|
Name: | 4-N-Cbz-cyclohexanone |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C14H17NO3 |
Molecular Weight: | 247.294 |
Synonyms: | Carbamicacid, (4-oxocyclohexyl)-, phenylmethyl ester (9CI);Cyclohexanecarbamic acid,4-oxo-, benzyl ester (8CI);(4-Oxocyclohexyl)carbamic acid benzyl ester;4-(Benzyloxycarbonylamino)cyclohexanone;Benzyl 4-oxocyclohexylcarbamate;N-(4-Oxocyclohexyl)carbamic acid benzyl ester;benzyl-4-oxo-N-cyclohexylcarbamat; |
Density: | 1.17 g/cm3 |
Melting Point: | 86-87 °C |
Boiling Point: | 427.3 °C at 760 mmHg |
Flash Point: | 212.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 55.40000 |
LogP: | 2.81540 |
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The Carbamic acid,N-(4-oxocyclohexyl)-, phenylmethyl ester with the CAS number 16801-63-1 is also called (4-Oxocyclohexyl)carbamic acid benzyl ester. The systematic name is benzyl (4-oxocyclohexyl)carbamate. Its molecular formula is C14H17NO3. This chemical belongs to the following product categories: (1)Pharmacetical; (2)API intermediates.
The properties of the Carbamic acid,N-(4-oxocyclohexyl)-, phenylmethyl ester are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.84; (6)ACD/BCF (pH 7.4): 12.84; (7)ACD/KOC (pH 5.5): 216.31; (8)ACD/KOC (pH 7.4): 216.31; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 67.35 cm3; (15)Molar Volume: 211.3 cm3; (16)Polarizability: 26.7×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Enthalpy of Vaporization: 68.22 kJ/mol; (19)Vapour Pressure: 1.66×10-7 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC1CCC(=O)CC1)OCc2ccccc2
(2)InChI: InChI=1/C14H17NO3/c16-13-8-6-12(7-9-13)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,17)
(3)InChIKey: VHXBIBFCJISKFA-UHFFFAOYAB