CAS 4887-82-5

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BUILDING BLOCK

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Also known as: 5-chlorobenzimidazole, 4887-82-5, 6-chloro-1h-benzimidazole, 6-chloro-1h-benzo[d]imidazole, 5-chloro-1h-benzo[d]imidazole, 1h-benzimidazole, 5-chloro-

Molecular Formula

C₇H₅ClN₂

Molecular Weight

152.58 g/mol

InChI Key

NKLOLMQJDLMZRE-UHFFFAOYSA-N

1 2D Structure

CAS 4887-82-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloro-1H-benzimidazole

2.1.2 InChI

InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)

2.1.3 InChI Key

NKLOLMQJDLMZRE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1Cl)NC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5-chlorobenzimidazole

2. 4887-82-5

3. 6-chloro-1h-benzimidazole

4. 6-chloro-1h-benzo[d]imidazole

5. 5-chloro-1h-benzo[d]imidazole

6. 1h-benzimidazole, 5-chloro-

7. Chembl69098

8. Mfcd00059698

9. 5-chloro-1h-1,3-benzodiazole

10. 3kqw

11. Nsc3059

12. Einecs 225-503-4

13. 6-chloro-1 H-benzimidazole

14. 5-chlorobenzimidazole, 96%

15. 5-chloro-1h-benzimidazole #

16. Schembl1445052

17. 6-chloro-1h-1,3-benzodiazole

18. Dtxsid20197623

19. Act08247

20. Albb-024654

21. Amy10738

22. Nsc 3059

23. Nsc-3059

24. Zinc5425423

25. Bdbm50404928

26. Stl388902

27. Akos000297100

28. Akos000298837

29. Mb04649

30. Ncgc00184566-01

31. Ncgc00184566-02

32. Ncgc00184566-03

33. Ncgc00184566-04

34. Ds-10121

35. Sy050745

36. Cs-0035816

37. Ft-0620309

38. A18809

39. W-202867

40. Q27460054

41. Es9

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅ClN₂
Molecular Weight	152.58 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	152.0141259 g/mol
Monoisotopic Mass	152.0141259 g/mol
Topological Polar Surface Area	28.7 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	129
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