Cas no 72497-18-8 (1,1,1-Trichloroacetone)
1,1,1-Trichloroacetone structure
Product Name:1,1,1-Trichloroacetone
CAS No:72497-18-8
MF:C3H3Cl3O
MW:161.414318323135
CID:2699597
PubChem ID:13514
Update Time:2025-04-21
1,1,1-Trichloroacetone Chemical and Physical Properties
Names and Identifiers
-
- 918-00-3
- 2-Propanone,1,1-trichloro-
- HSDB 7625
- CCRIS 7196
- 1,1-Trichloropropanone
- alpha,alpha,alpha-Trichloroacetone
- EN300-194643
- CAS-918-00-3
- 1,1,1-Trichloropropanone
- 2-Propanone, 1,1,1-trichloro-
- AI3-19851
- NSC2645
- 1,1-Trichloro-2-propanone
- CS-0207254
- NSC 2645
- AAA91800
- D92479
- 1,1,1-TRICHLOROACETONE
- NSC-2645
- NCGC00258774-01
- Tox21_201222
- T1376
- 1,1-Trichloroacetone
- 1,1,1-Trichloro-2-propanone
- SCHEMBL136756
- NCGC00248963-01
- AKOS015848746
- 620-529-6
- DTXCID001679
- 1,1,1-trichloropropan-2-one
- 72497-18-8
- 2-Propanone, trichloro-
- Trichloroacetone
- 1,1,1-TRICHLOROACETONE [HSDB]
- TRICHLOROMETHYL METHYL KETONE
- 1,1,1-trichloro-propan-2-one
- Q27285080
- CCl3COCH3
- CHEMBL3185648
- DTXSID5021679
- BRN 1748883
- NS00125358
- .alpha.,.alpha.,.alpha.-Trichloroacetone
- UNII-NW27ZG5LDA
- 1,1,1-TCP
- NW27ZG5LDA
- DB-057269
- MFCD00018829
- .alpha.,.alpha.-Trichloroacetone
- 1,1,1-Trichloroacetone
-
- Inchi： 1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3
- InChI Key： SMZHKGXSEAGRTI-UHFFFAOYSA-N
- SMILES： ClC(C(C)=O)(Cl)Cl
Computed Properties
- Exact Mass: 159.924948
- Monoisotopic Mass: 159.924948
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 7
- Rotatable Bond Count: 0
- Complexity: 82.7
- 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: 17.1
- XLogP3: 1.8
1,1,1-Trichloroacetone Related Literature
-
Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
-
Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
-
Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
-
Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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