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3'-Chloroacetophenone

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Also known as: 99-02-5, 1-(3-chlorophenyl)ethanone, M-chloroacetophenone, 3-chloroacetophenone, 1341-24-8, 1-(3-chlorophenyl)ethan-1-one

Molecular Formula

C₈H₇ClO

Molecular Weight

154.59 g/mol

InChI Key

UUWJBXKHMMQDED-UHFFFAOYSA-N

A potent eye, throat, and skin irritant. One of its uses is as a riot control agent.

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-chlorophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3

2.1.3 InChI Key

UUWJBXKHMMQDED-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2 Chloro 1 Phenylethanone

2. 2 Chloroacetophenone

3. 2-chloro-1-phenylethanone

4. 2-chloroacetophenone

5. 3' Chloroacetophenone

6. Alpha Chloroacetophenone

7. Alpha-chloroacetophenone

8. Chloracetophenone

9. Chloroacetophenone

10. Mace

11. Omega Chloroacetophenone

12. Omega-chloroacetophenone

2.2.2 Depositor-Supplied Synonyms

1. 99-02-5

2. 1-(3-chlorophenyl)ethanone

3. M-chloroacetophenone

4. 3-chloroacetophenone

5. 1341-24-8

6. 1-(3-chlorophenyl)ethan-1-one

7. Ethanone, 1-(3-chlorophenyl)-

8. 1-(3-chloro-phenyl)-ethanone

9. Mfcd00000593

10. Acetophenone, 3'-chloro-

11. Einecs 202-721-8

12. 3-chloro-acetophenone

13. 3'-chloroacetylphenone

14. 3'-chloroacetophenone.

15. (3-chlorophenyl)ethanone

16. Methyl 3-chlorophenyl Ketone

17. Schembl54859

18. 1-(3-chlorophenyl)-ethanone

19. 3'-chloroacetophenone, 98%

20. 1-(3-chlorophenyl)ethanone #

21. Methyl (3-chlorophenyl) Ketone

22. Dtxsid8059182

23. Act01189

24. Amy21896

25. Str01012

26. Zinc2039606

27. Stl185559

28. Akos000119374

29. Cs-w018028

30. Ps-4035

31. Ac-13732

32. Bp-20184

33. Db-057756

34. Ft-0615447

35. Ft-0649549

36. D77821

37. A806737

38. A845946

39. A922725

40. W-100057

41. Q26840979

42. F0001-2329

43. Z1250132543

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₇ClO
Molecular Weight	154.59 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	154.0185425 g/mol
Monoisotopic Mass	154.0185425 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	133
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Irritants

Drugs that act locally on cutaneous or mucosal surfaces to produce inflammation; those that cause redness due to hyperemia are rubefacients; those that raise blisters are vesicants and those that penetrate sebaceous glands and cause abscesses are pustulants; tear gases and mustard gases are also irritants. (See all compounds classified as Irritants.)

Tear Gases

Gases that irritate the eyes, throat, or skin. Severe lacrimation develops upon irritation of the eyes. (See all compounds classified as Tear Gases.)

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