CAS 34841-35-5

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Also known as: 34841-35-5, 1-(3-chlorophenyl)propan-1-one, M-chloropropiophenone, 3-chlorophenyl ethyl ketone, 1-propanone, 1-(3-chlorophenyl)-, Mfcd00009925

Molecular Formula

C₉H₉ClO

Molecular Weight

168.62 g/mol

InChI Key

PQWGFUFROKIJBO-UHFFFAOYSA-N

FDA UNII

2697RI8Z48

1 2D Structure

CAS 34841-35-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-chlorophenyl)propan-1-one

2.1.2 InChI

InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

2.1.3 InChI Key

PQWGFUFROKIJBO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)C1=CC(=CC=C1)Cl

2.2 Other Identifiers

2.2.1 UNII

2697RI8Z48

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 34841-35-5

2. 1-(3-chlorophenyl)propan-1-one

3. M-chloropropiophenone

4. 3-chlorophenyl Ethyl Ketone

5. 1-propanone, 1-(3-chlorophenyl)-

6. Mfcd00009925

7. 2697ri8z48

8. Unii-2697ri8z48

9. Einecs 252-242-3

10. 1-(3-chloro-phenyl)-propan-1-one

11. M-chloro-propiophenone

12. 3'-chloro-propiophenone

13. Ec 252-242-3

14. Dsstox_cid_29133

15. Dsstox_rid_83352

16. Dsstox_gsid_49277

17. Schembl116338

18. 3'-chloropropiophenone, 98%

19. Chembl2251583

20. Dtxsid1049277

21. Pqwgfufrokijbo-uhfffaoysa-

22. 1-(3-chlorophenyl)-1-propanone

23. Zinc407109

24. Propiophenone, 3'-chloro-

25. Amy37151

26. Chloropropiophenone [usp-rs]

27. Tox21_202823

28. 1-(3-chlorophenyl)-1-propanone #

29. Bbl011448

30. Stl146560

31. Akos000119340

32. Cs-w016034

33. Ps-6116

34. Ncgc00260369-01

35. Ac-10818

36. Chloropropiophenone [usp Impurity]

37. Sy018227

38. Cas-34841-35-5

39. A6116

40. Ft-0615522

41. D70670

42. 3 Inverted Exclamation Mark -chloropropiophenone

43. A822431

44. W-106706

45. Q27254073

46. F0001-1011

47. Z1250100718

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₉ClO
Molecular Weight	168.62 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
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	145
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