CAS 1125812-58-9

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Also known as: 1125812-58-9, 1-[3-chloro-5-trifluoromethylphenyl]-2,2,2-trifluoroethanone, 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone, 3'-chloro-5'-trifluoromethyl-2,2,2-trifluoroacetophenone, 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethan-1-one, 1-(3-chloro-5-trifluoromethylphenyl)-2,2,2-trifluoroethanone

Molecular Formula

C₉H₃ClF₆O

Molecular Weight

276.56 g/mol

InChI Key

KPHAJQJWTSUTQU-UHFFFAOYSA-N

1 2D Structure

CAS 1125812-58-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

2.1.2 InChI

InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H

2.1.3 InChI Key

KPHAJQJWTSUTQU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1125812-58-9

2. 1-[3-chloro-5-trifluoromethylphenyl]-2,2,2-trifluoroethanone

3. 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

4. 3'-chloro-5'-trifluoromethyl-2,2,2-trifluoroacetophenone

5. 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethan-1-one

6. 1-(3-chloro-5-trifluoromethylphenyl)-2,2,2-trifluoroethanone

7. C9h3clf6o

8. Schembl980627

9. Dtxsid40696901

10. Wlz3525

11. Amy36922

12. Mfcd19440960

13. Akos016012362

14. As-75830

15. Db-328490

16. Cs-0186238

17. Ns00004798

18. Ec 808-269-3

19. En300-1938991

20. 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethano

21. 3'-chloro-5'-(trifluoromethoxy)-2,2,2-trifluoroacetophenone

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₉H₃ClF₆O
Molecular Weight	276.56 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	17.1
Heavy Atom Count	17
Formal Charge	0
Complexity	297
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1