CAS 130336-16-2

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Chemistry

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Also known as: 130336-16-2, 1-(3,5-dichlorophenyl)-2,2,2-trifluoroethanone, 1-(3,5-dichlorophenyl)-2,2,2-trifluoroethan-1-one, 1-(3,5-dichloro-phenyl)-2,2,2-trifluoro-ethanone, 3,5-dichloro-2',2',2'-trifluoroacetophenone, Ec 675-511-0

Molecular Formula

C₈H₃Cl₂F₃O

Molecular Weight

243.01 g/mol

InChI Key

DZDSQRPDUCSOQV-UHFFFAOYSA-N

1 2D Structure

CAS 130336-16-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,5-dichlorophenyl)-2,2,2-trifluoroethanone

2.1.2 InChI

InChI=1S/C8H3Cl2F3O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H

2.1.3 InChI Key

DZDSQRPDUCSOQV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1Cl)Cl)C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 130336-16-2

2. 1-(3,5-dichlorophenyl)-2,2,2-trifluoroethanone

3. 1-(3,5-dichlorophenyl)-2,2,2-trifluoroethan-1-one

4. 1-(3,5-dichloro-phenyl)-2,2,2-trifluoro-ethanone

5. 3,5-dichloro-2',2',2'-trifluoroacetophenone

6. Ec 675-511-0

7. Schembl44147

8. Amy8621

9. Dtxsid20374230

10. Bcp06901

11. Zinc2378577

12. Mfcd01319996

13. Akos005259344

14. Ab08949

15. Ac-28649

16. Ds-18064

17. Cs-0035131

18. D5113

19. 1-(3,5-dichlorophenyl)-2,2,2-trifluro-ethanone

20. A806068

21. 1-(3,5-dichloro-phenyl)-2,2,2-trifluor-ethanone

22. 1-(3,5-dichloro-phenyl)-2,2,2-trifluoroethanone

23. 1-(3,5-dichlorophenyl)-2,2,2-trifluoro-ethanone

24. J-005796

25. Alpha,alpha,alpha-trifluoro-3',5'-dichloroacetophenone

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₃Cl₂F₃O
Molecular Weight	243.01 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	241.9513046 g/mol
Monoisotopic Mass	241.9513046 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	219
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