CAS 7499-06-1

Chemistry

Chemistry

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Also known as: 7499-06-1, 2-methyl-5-chlorobenzoic acid, Benzoic acid, 5-chloro-2-methyl-, 5-chloro-o-toluic acid, 5-chloro-2-methyl-benzoic acid, 5-chloro-2-methyl benzoic acid

Molecular Formula

C₈H₇ClO₂

Molecular Weight

170.59 g/mol

InChI Key

CSAPESWNZDOAFU-UHFFFAOYSA-N

1 2D Structure

CAS 7499-06-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

CSAPESWNZDOAFU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)Cl)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7499-06-1

2. 2-methyl-5-chlorobenzoic Acid

3. Benzoic Acid, 5-chloro-2-methyl-

4. 5-chloro-o-toluic Acid

5. 5-chloro-2-methyl-benzoic Acid

6. 5-chloro-2-methyl Benzoic Acid

7. O-toluic Acid, 5-chloro-

8. 2-methyl-5-chloro Benzoic Acid

9. Mfcd00045842

10. Nsc407520

11. 3-chloro-6-methylbenzoic Acid

12. Schembl402387

13. 5-chloro-2 -methylbenzoic Acid

14. Dtxsid70225945

15. Chebi:166854

16. 5-chloranyl-2-methyl-benzoic Acid

17. Act01112

18. Bcp24576

19. Zinc1599858

20. 5-chloro-2-methylbenzoic Acid, 97%

21. Akos005256571

22. Ac-2720

23. Cs-w020714

24. Fs-1532

25. Nsc 407520

26. Nsc-407520

27. Sy002657

28. Db-011446

29. Am20060894

30. Ft-0658063

31. Ft-0688164

32. 499c061

33. A838297

34. Ae-562/43460141

35. J-517324

36. J-517325

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇ClO₂
Molecular Weight	170.59 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	170.0134572 g/mol
Monoisotopic Mass	170.0134572 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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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CAS 7499-06-1

CAS 7499-06-1

Chemistry

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