CAS 7697-29-2

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Also known as: 7697-29-2, 4-chloro-m-toluic acid, 4-chloro-3-methyl-benzoic acid, Benzoic acid, 4-chloro-3-methyl-, 4-chloro-3-methyl benzoic acid, M-toluic acid, 4-chloro-

Molecular Formula

C₈H₇ClO₂

Molecular Weight

170.59 g/mol

InChI Key

MRUKIIWRMSYKML-UHFFFAOYSA-N

1 2D Structure

CAS 7697-29-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-3-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

MRUKIIWRMSYKML-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7697-29-2

2. 4-chloro-m-toluic Acid

3. 4-chloro-3-methyl-benzoic Acid

4. Benzoic Acid, 4-chloro-3-methyl-

5. 4-chloro-3-methyl Benzoic Acid

6. M-toluic Acid, 4-chloro-

7. Mfcd00045853

8. 4-chloro-3-methylbenzoicacid

9. Nsc137157

10. Unii-rvz2r7f8lt

11. Rvz2r7f8lt

12. Schembl703101

13. Dtxsid20300473

14. 4-chloranyl-3-methyl-benzoic Acid

15. Zinc406427

16. Ck2202

17. Akos000298654

18. Cs-w017676

19. Fs-1531

20. Nsc 137157

21. Nsc-137157

22. Ac-23640

23. Sy014466

24. Db-031132

25. A9755

26. Am20060097

27. Ft-0618074

28. 697c292

29. A838921

30. Ae-562/43459897

31. J-515020

32. F0001-1971

33. Z1696832944

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇ClO₂
Molecular Weight	170.59 g/mol
XLogP3	3
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