1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-chloro-2-methylphenyl)ethanone

2.1.2 InChI

InChI=1S/C9H9ClO/c1-6-5-8(10)3-4-9(6)7(2)11/h3-5H,1-2H3

2.1.3 InChI Key

SGUZXTCPCSYLNY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)Cl)C(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 37074-38-7

2. 4'-chloro-2'-methylacetophenone

3. 4-chloro-2-methylacetophenone

4. 1-(4-chloro-2-methylphenyl)ethan-1-one

5. Ethanone, 1-(4-chloro-2-methylphenyl)-

6. Ethanone,1-(4-chloro-2-methylphenyl)-

7. Schembl4574528

8. 2'-methyl-4'-chloroacetophenone

9. Dtxsid80492505

10. Mfcd07779243

11. Zinc39209965

12. Akos006285166

13. 1-(4-chloro-2-methyl-phenyl)-ethanone

14. 2-fluoro-6-iodobenzoylchloride97

15. Bs-32356

16. Ft-0690671

17. E84184

18. A1-10651

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₉H₉ClO
Molecular Weight	168.62 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	168.0341926 g/mol
Monoisotopic Mass	168.0341926 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	156
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

CAS 37074-38-7