Cas no 20940-42-5 (3-chlorobenzylurea)
3-chlorobenzylurea structure
Product Name:3-chlorobenzylurea
CAS No:20940-42-5
MF:C8H9ClN2O
MW:184.62286067009
CID:910828
PubChem ID:30384
Update Time:2025-04-19
3-chlorobenzylurea Chemical and Physical Properties
Names and Identifiers
-
- 3-chlorobenzylurea
- 1-(3-chloro-phenyl)-3-methyl-urea
- AC1L1JHJ
- AC1Q40PX
- N-(3-chloro-phenyl)-N'-methyl-urea
- N-(3-CHLOROPHENYL)-N'-METHYLUREA
- N-(3-Chlor-phenyl)-N'-methyl-harnstoff
- N-< 3-Chlor-phenyl> -N'-methyl-harnstoff
- N-Methyl-N'-(3-chlorophenyl)urea
- SureCN8830833
- SCHEMBL8830833
- AKOS002956263
- DTXSID70175113
- 1-(3-chlorophenyl)-3-methylurea
- 3-(3,4-chlorophenyl)-1-methylurea
- 20940-42-5
- MIRQKFUBAFNLEI-UHFFFAOYSA-N
-
- Inchi： 1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-3-6(9)5-7/h2-5H,1H3,(H2,10,11,12)
- InChI Key： MIRQKFUBAFNLEI-UHFFFAOYSA-N
- SMILES： ClC1=CC=CC(=C1)NC(NC)=O
Computed Properties
- Exact Mass: 184.04047
- Monoisotopic Mass: 184.0403406g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 163
- 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
- XLogP3: 2.2
- Topological Polar Surface Area: 41.1?2
Experimental Properties
- PSA: 55.12
3-chlorobenzylurea Related Literature
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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