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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 Listed Suppliers, $ API Reference Price

1 API Suppliers
1 Listed Suppliers
$ API Reference Price

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 98-88-4, Benzoic acid, chloride, Benzoylchloride, Benzenecarbonyl chloride, Alpha-chlorobenzaldehyde, Benzoic acid chloride

Molecular Formula

C₇H₅ClO

Molecular Weight

140.56 g/mol

InChI Key

PASDCCFISLVPSO-UHFFFAOYSA-N

FDA UNII

VTY8706W36

1 2D Structure

Benzoyl Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzoyl chloride

2.1.2 InChI

InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H

2.1.3 InChI Key

PASDCCFISLVPSO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

VTY8706W36

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 98-88-4

2. Benzoic Acid, Chloride

3. Benzoylchloride

4. Benzenecarbonyl Chloride

5. Alpha-chlorobenzaldehyde

6. Benzoic Acid Chloride

7. Benzaldehyde, .alpha.-chloro-

8. Chebi:82275

9. Vty8706w36

10. Benzoylchlorid

11. Benzaldehyde, Alpha-chloro-

12. Ccris 802

13. Benzoyl Chloride, Reagentplus(r), >=99%

14. Hsdb 383

15. Einecs 202-710-8

16. Un1736

17. Brn 0471389

18. Benzoyl Chlorid

19. Benzoyl Choride

20. Bezoyl Chloride

21. Unii-vty8706w36

22. Benzoic Chloride

23. Bzcl

24. Benzoyl Chloride-

25. Phcocl

26. Bz-cl

27. Mfcd00000653

28. Benzoyl Chloride [un1736] [corrosive]

29. .alpha.-chlorobenzaldehyde

30. Benzaldehyde,

31. A-chloro-

32. Dsstox_cid_6631

33. Ec 202-710-8

34. Schembl1241

35. Benzoic Acid,chloride

36. Dsstox_rid_78168

37. Dsstox_gsid_26631

38. 4-09-00-00721 (beilstein Handbook Reference)

39. Benzoyl Chloride [mi]

40. Benzoyl Chloride, Acs Reagent

41. Benzoylchloride, Acs Reagent,

42. Benzoyl Chloride [hsdb]

43. Benzoyl Chloride [inci]

44. Chembl2260719

45. Dtxsid9026631

46. Benzoyl Chloride, Ar, >=99%

47. Benzoyl Chloride, Lr, >=99%

48. Cs-b1785

49. Zinc2041164

50. Tox21_200431

51. Stl264120

52. Benzoyl Chloride, Acs Reagent, 99%

53. Akos000121308

54. Un 1736

55. Cas-98-88-4

56. Benzoyl Chloride, Purum, >=99% (gc)

57. Benzoyl Chloride, Reagentplus(r), 99%

58. Ncgc00248610-01

59. Ncgc00257985-01

60. Benzoyl Chloride, P.a., 98-100.5%

61. Ps-10801

62. Db-002645

63. Db-051009

64. B0105

65. Ft-0622741

66. Ft-0639824

67. Benzoyl Chloride, Saj First Grade, >=98.0%

68. C19168

69. A845919

70. Q412825

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅ClO
Molecular Weight	140.56 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	140.0028925 g/mol
Monoisotopic Mass	140.0028925 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	106
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 Absorption, Distribution and Excretion

The absorption and excretion of (14)C-benzoyl chloride was studied in male and female Holtzman albino rats. Following single oral doses of 9 to 13 mg/kg, benzoyl chloride was rapidly absorbed from the gastrointestinal tract and efficiently eliminated in the urine (90%) and feces (2%) within 48 hours. ... After 72 hours, the total radiocarbon residue in tissues was approximately 1.5% of the dose; fat liver, and kidneys contained the highest residue levels.

American Conference of Governmental Industrial Hygienists. Documentation of the TLVs and BEIs with Other World Wide Occupational Exposure Values. 7th Ed. CD-ROM Cincinnati, OH 45240-1634 2013., p. 2

Elimination and distribution of (14)C-labeled benzoyl chloride in rats were very similar in many respects to that of benzoic acid.

Wang PY, Evans DW; Biomater, Med Devices, Artif Organs 5 (3): 277 (1977)

Only a small amount of radioactivity was found in the urine and the feces after application of 10 uL labeled benzoyl chloride through a small incision on the dorsal musculature of male Wistar rats, measured over a period of 15 days. Organ distribution of radioactivity 3 days after application of 10 uL labeled benzoyl chloride through a small incision on the dorsal musculature of male Wistar rats: brain< heart< kidneys< lungs< spleen< skin/muscle.

EPA/Office of Pollution Prevention and Toxics; High Production Volume (HPV) Challenge Program's Robust Summaries and Test Plans. Benzoyl Chloride.

4.2 Metabolism/Metabolites

When 14C-labeled benzoyl chloride was applied to the dorsal musculature of a male Wistar rat through a small incision, only traces of radioactivity were found in the urine and feces. At 3 days post-application, most of the radioactivity remained at the site of application. The benzoyl chloride appeared to react mostly by acylation of nucleophilic groups and very little hydrolyzed to benzoic acid.

American Conference of Governmental Industrial Hygienists. Documentation of the TLVs and BEIs with Other World Wide Occupational Exposure Values. 7th Ed. CD-ROM Cincinnati, OH 45240-1634 2013., p. 2

/After/ a single oral dose of labelled benzoyl chloride (9-13 mg/kg bw) administered to rats,/ ... over 90% of the metabolites in the urine were identified as benzoic acid and hippuric acid.

EPA/Office of Pollution Prevention and Toxics; High Production Volume (HPV) Challenge Program's Robust Summaries and Test Plans. Benzoyl Chloride.

4.3 Biological Half-Life

The half-life of the labeled material /(benzoyl chloride)/ in the blood was 1.5 hours.

American Conference of Governmental Industrial Hygienists. Documentation of the TLVs and BEIs with Other World Wide Occupational Exposure Values. 7th Ed. CD-ROM Cincinnati, OH 45240-1634 2013., p. 2

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