CAS 66353-47-7

1 2D Structure

CAS 66353-47-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,4-dichlorophenyl)butan-1-one

2.1.2 InChI

InChI=1S/C10H10Cl2O/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h4-6H,2-3H2,1H3

2.1.3 InChI Key

FXCJYMLJTUZGDU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(=O)C1=C(C=C(C=C1)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 66353-47-7

2. 1-(2,4-dichlorophenyl)butan-1-one

3. Mfcd09028060

4. 1-butanone, 1-(2,4-dichlorophenyl)-

5. 2,4-dichlorophenyl Propyl Ketone

6. 2,4-dichloro Butyrophenone

7. 2`,4`-dichlorobutyrophenone

8. Schembl2125979

9. 2\',4\'-dichlorobutyrophenone

10. Dtxsid10524848

11. Zinc22001495

12. Akos010522895

13. Ac-8764

14. As-31021

15. Sy015391

16. Am20040981

17. Cs-0224136

18. D3468

19. Ft-0641063

20. Z1696844494

21. 2 Inverted Exclamation Mark ,4 Inverted Exclamation Mark -dichlorobutyrophenone

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀Cl₂O
Molecular Weight	217.09 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	216.0108703 g/mol
Monoisotopic Mass	216.0108703 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	182
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