CAS 65095-33-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C9H9BrO/c1-6-5-8(10)3-4-9(6)7(2)11/h3-5H,1-2H3

2.1.3 InChI Key

UJPLWOQOYGUXEF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 65095-33-2

2. 4'-bromo-2'-methylacetophenone

3. Ethanone, 1-(4-bromo-2-methylphenyl)-

4. 1-(4-bromo-2-methyl-phenyl)-ethanone

5. Mfcd11112126

6. 1-(4-bromo-2-methylphenyl)ethan-1-one

7. Schembl117133

8. Dtxsid50620393

9. Amy19039

10. Zinc40435141

11. Akos015841090

12. Sb38131

13. As-38579

14. Sy198423

15. Cs-0099492

16. 095b332

17. A854335

18. W-203411

19. 4 Inverted Exclamation Mark -bromo-2 Inverted Exclamation Mark -methylacetophenone

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₉BrO
Molecular Weight	213.07 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	211.98368 g/mol
Monoisotopic Mass	211.98368 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

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