Cas no 220269-96-5 (ethyl (2-cyano-5-methylphenyl)carbamate)
220269-96-5 structure
Product Name:ethyl (2-cyano-5-methylphenyl)carbamate
CAS No:220269-96-5
MF:C11H12N2O2
MW:204.225182533264
CID:1405695
Update Time:2024-08-15
ethyl (2-cyano-5-methylphenyl)carbamate Chemical and Physical Properties
Names and Identifiers
-
- ethyl (2-cyano-5-methylphenyl)carbamate
- LogP
- Carbamic acid, N-(2-cyano-5-methylphenyl)-, ethyl ester
-
- Inchi： 1S/C11H12N2O2/c1-3-15-11(14)13-10-6-8(2)4-5-9(10)7-12/h4-6H,3H2,1-2H3,(H,13,14)
- InChI Key： WIXDOFZRIGCVAB-UHFFFAOYSA-N
- SMILES： C(OCC)(=O)NC1=CC(C)=CC=C1C#N
Computed Properties
- Exact Mass: 204.08996
- Monoisotopic Mass: 204.09
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 269
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 62.1A^2
Experimental Properties
- Density: 1.15
- Melting Point: 123-125 °C(Solv: ligroine (8032-32-4))
- Boiling Point: 307.5°C at 760 mmHg
- Flash Point: 139.7°C
- Refractive Index: 1.54
- PSA: 62.12
- pka: 12.77±0.70(Predicted)
ethyl (2-cyano-5-methylphenyl)carbamate Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
-
José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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