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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 552-45-4, 1-(chloromethyl)-2-methylbenzene, Alpha-chloro-o-xylene, O-xylyl chloride, O-methylbenzyl chloride, 1-chloromethyl-2-methyl-benzene

Molecular Formula

C₈H₉Cl

Molecular Weight

140.61 g/mol

InChI Key

VQRBXYBBGHOGFT-UHFFFAOYSA-N

FDA UNII

EQT3V044TW

1 2D Structure

2-Methylbenzyl chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(chloromethyl)-2-methylbenzene

2.1.2 InChI

InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3

2.1.3 InChI Key

VQRBXYBBGHOGFT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1CCl

2.2 Other Identifiers

2.2.1 UNII

EQT3V044TW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 552-45-4

2. 1-(chloromethyl)-2-methylbenzene

3. Alpha-chloro-o-xylene

4. O-xylyl Chloride

5. O-methylbenzyl Chloride

6. 1-chloromethyl-2-methyl-benzene

7. O-(chloromethyl)toluene

8. 2-(chloromethyl)toluene

9. Benzene, 1-(chloromethyl)-2-methyl-

10. O-xylene, .alpha.-chloro-

11. .alpha.-chloro-o-xylene

12. .omega.-chloro-o-xylene

13. O-xylyl-.alpha.-chloride

14. Eqt3v044tw

15. 2-methylbenzylchloride

16. Omega-chloro-o-xylene

17. O-xylyl-alpha-chloride

18. O-xylene, Alpha-chloro-

19. 1-(chloromethyl)-2-methyl-benzene

20. Unii-eqt3v044tw

21. O-xylylchlorid

22. Hsdb 2681

23. Einecs 209-013-8

24. O-chloromethyltoluene

25. Mfcd00000899

26. Alpha-chloro O-xylene

27. Alpha-chloro-orthoxylene

28. 2-methyl-benzyl Chloride

29. 2-ch3c6h4ch2cl

30. .alpha.-chloro-ortho-xylene

31. Dsstox_cid_24441

32. Dsstox_rid_80231

33. Dsstox_gsid_44441

34. Schembl52225

35. Chloromethyl)-2-methylbenzene

36. 1-chloromethyl-2-methylbenzene

37. 1-methyl-2-chloromethylbenzene

38. O-xylyl Chloride [mi]

39. 2-methylbenzyl Chloride, 99%

40. Chembl3183322

41. Dtxsid5044441

42. Zinc2034794

43. Tox21_302160

44. Stl141068

45. Akos000121523

46. Ncgc00255750-01

47. 26519-66-4

48. 99765-61-4

49. Am100941

50. As-10899

51. Cas-552-45-4

52. Db-000160

53. Bb 0267833

54. Ft-0632374

55. A26507

56. Q15632731

57. F2190-0256

58. 1-(chloromethyl)-2-methyl-benzen;2-(chloromethyl)toluene

59. 8-methoxypyrene-1,3,6-trisulfonicacidtrisodiumsalt

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₉Cl
Molecular Weight	140.61 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	140.0392780 g/mol
Monoisotopic Mass	140.0392780 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	80.6
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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2-Methylbenzyl Chloride

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ACTIVE PHARMA INGREDIENTS

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