Cas no 81303-58-4 ( )
structure
Product Name:
CAS No:81303-58-4
MF:C6H4ClN3O
MW:169.568459510803
CID:870747
PubChem ID:45081409
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-4-carbonyl chloride, 3-cyano-1-methyl- (9CI)
- 3-cyano-1-methylpyrazole-4-carbonyl chloride
- 3-Cyano-1-methyl-1H-pyrazole-4-carbonyl chloride
- 81303-58-4
- DTXSID20664582
-
-
- Inchi： 1S/C6H4ClN3O/c1-10-3-4(6(7)11)5(2-8)9-10/h3H,1H3
- InChI Key： NYALYIRLGCCHSE-UHFFFAOYSA-N
- SMILES： ClC(C1C(C#N)=NN(C)C=1)=O
Computed Properties
- Exact Mass: 169.0042895g/mol
- Monoisotopic Mass: 169.0042895g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 221
- 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: 0.8
- Topological Polar Surface Area: 58.7?2
Related Literature
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
-
Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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