Cas no 542813-73-0 (2,4-Cyclohexadien-1-one, 2,3-dichloro- (9CI);)
542813-73-0 structure
Product Name:2,4-Cyclohexadien-1-one, 2,3-dichloro- (9CI);
CAS No:542813-73-0
MF:C6H4Cl2O
MW:163.001359939575
CID:940445
PubChem ID:67658520
Update Time:2025-04-19
2,4-Cyclohexadien-1-one, 2,3-dichloro- (9CI); Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Cyclohexadien-1-one,2,3-dichloro-(9CI)
- 542813-73-0
- DB-269416
- SCHEMBL8674398
- 2,4-Cyclohexadien-1-one, 2,3-dichloro-
- 2,4-Cyclohexadien-1-one, 2,3-dichloro- (9CI);
-
- Inchi： 1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-2H,3H2
- InChI Key： HNPBKTZZZLLEMQ-UHFFFAOYSA-N
- SMILES： ClC1=C(C=CCC1=O)Cl
Computed Properties
- Exact Mass: 161.9639201g/mol
- Monoisotopic Mass: 161.9639201g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 0
- Complexity: 203
- 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: 17.1?2
2,4-Cyclohexadien-1-one, 2,3-dichloro- (9CI); Related Literature
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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