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MolPort-001-770-159

MolPort-001-770-159

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Also known as: 108-43-0, M-chlorophenol, Phenol, 3-chloro-, Phenol, m-chloro-, 3-hydroxychlorobenzene, M-chlorophenic acid

Molecular Formula

C₆H₅ClO

Molecular Weight

128.55 g/mol

InChI Key

HORNXRXVQWOLPJ-UHFFFAOYSA-N

FDA UNII

Z2Z7M2FTAD

1 2D Structure

MolPort-001-770-159

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chlorophenol

2.1.2 InChI

InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H

2.1.3 InChI Key

HORNXRXVQWOLPJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

Z2Z7M2FTAD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. M-chlorophenol

2. M-monochlorophenol

3. Meta-chlorophenol

4. Meta-monochlorophenol

2.3.2 Depositor-Supplied Synonyms

1. 108-43-0

2. M-chlorophenol

3. Phenol, 3-chloro-

4. Phenol, M-chloro-

5. 3-hydroxychlorobenzene

6. M-chlorophenic Acid

7. Meta-chlorophenol

8. 3-chloro-phenol

9. 3-chloro-1-hydroxybenzene

10. Nsc 59700

11. Z2z7m2ftad

12. Chembl41172

13. Phenol, 3-chloro-, Homopolymer

14. Chebi:38855

15. Nsc-59700

16. 25231-12-3

17. Chlorophenol, M-

18. 3ch

19. Ccris 641

20. Hsdb 1413

21. Einecs 203-582-6

22. Unii-z2z7m2ftad

23. M-chloro-phenol

24. Ai3-23961

25. 3-chloro Phenol

26. Mfcd00002256

27. M-chlorophenol, Solid

28. M-chlorophenol, Liquid

29. 1li3

30. 3-chlorophenol, 98%

31. Dsstox_cid_4800

32. Wln: Qr Cg

33. Dsstox_rid_77538

34. M-chlorophenol [mi]

35. Dsstox_gsid_24800

36. Schembl49772

37. Un 2020 (salt/mix)

38. Un 2021 (salt/mix)

39. 3-chlorophenol [hsdb]

40. Dtxsid4024800

41. Zinc404329

42. Amy10409

43. Nsc59700

44. Tox21_200833

45. Bdbm50167952

46. Stl183823

47. Akos000118748

48. Cs-w020573

49. Db01957

50. Ps-6042

51. Ncgc00091698-01

52. Ncgc00091698-02

53. Ncgc00258387-01

54. Cas-108-43-0

55. 3-chlorophenol 100 Microg/ml In Methanol

56. Db-040829

57. Ft-0615504

58. D95297

59. 3-chlorophenol, Pestanal(r), Analytical Standard

60. 3-cyclohexyl-2-thioxotetrahydropyrimidin-4(1h)-one

61. Q3973362

62. W-108718

63. F0001-0169

64. M-chlorophenol, Solid [un2020] [keep Away From Food]

65. Z1262246121

66. M-chlorophenol, Liquid [un2021] [keep Away From Food]

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₆H₅ClO
Molecular Weight	128.55 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	128.0028925 g/mol
Monoisotopic Mass	128.0028925 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	74.9
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 Drug and Medication Information

4.1 Therapeutic Uses

MEDICATION (VET): ANTISEPTIC

Rossoff, I.S. Handbook of Veterinary Drugs. New York: Springer Publishing Company, 1974., p. 106

5 Pharmacology and Biochemistry

5.1 Absorption, Distribution and Excretion

... ABSORBED FROM ... GASTROINTESTINAL TRACT & ... PARENTERAL SITES OF INJECTION. ... EXCRETED AS CONJUGATES OF SULFURIC & GLUCURONIC ACID. /CHLOROPHENOLS/

Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 1615-16

5.2 Metabolism/Metabolites

M-CHLOROPHENOL YIELDS M-CHLOROANISOLE IN GUINEA PIGS. YIELDS 4-CHLOROCATECHOL IN RABBITS. YIELDS M-CHLOROPHENYL-BETA-D-GLUCURONIDE & M-CHLOROPHENYL SULFATE IN RABBITS.

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. C-36

... Various chlorophenols are formed as intermediate metabolites during the microbiological degradation of the herbicides 2,4-D & 2,4,5-T and pesticides Silvex, Ronnel, lindane, and benzene hexachloride. /Chlorophenols/

USEPA; Ambient Water Quality Criteria Doc: Chlorinated Phenols p.A-7 (1980) EPA 440/5-80-032

Mammalian metabolism of chlorobenzene yields 3-chlorophenol as /one of/ the major products.

USEPA; Ambient Water Quality Criteria Doc: Chlorinated Phenols p.C-10 (1980) EPA 440/5-80-032