CAS 7499-07-2 manufacturers and suppliers on PharmaCompass

Chemistry

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Also known as: 7499-07-2, 4-chloro-2-methylbenzoicacid, Benzoic acid, 4-chloro-2-methyl-, 4-chloro-o-toluic acid, 2-methyl-4-chlorobenzoic acid, Mfcd00045852
Molecular Formula
C8H7ClO2
Molecular Weight
170.59  g/mol
InChI Key
XXFKOBGFMUIWDH-UHFFFAOYSA-N

CAS 7499-07-2
1 2D Structure

CAS 7499-07-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-chloro-2-methylbenzoic acid
2.1.2 InChI
InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
XXFKOBGFMUIWDH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CC(=C1)Cl)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 7499-07-2

2. 4-chloro-2-methylbenzoicacid

3. Benzoic Acid, 4-chloro-2-methyl-

4. 4-chloro-o-toluic Acid

5. 2-methyl-4-chlorobenzoic Acid

6. Mfcd00045852

7. 4-chloro-2-methyl-benzoic Acid

8. Nsc407521

9. O-toluic Acid, 4-chloro-

10. Schembl109654

11. Dtxsid60324678

12. Zinc160567

13. Act07373

14. Cl8113

15. 4-chloro-2-methylbenzoic Acid, 96%

16. Akos005258514

17. Ac-9040

18. Cs-w008346

19. Fs-1530

20. Nsc 407521

21. Nsc-407521

22. Sy017097

23. Db-011427

24. Am20060096

25. Ft-0636510

26. Ae-842/31479031

27. J-514969

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 170.59 g/mol
Molecular Formula C8H7ClO2
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass170.0134572 g/mol
Monoisotopic Mass170.0134572 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity158
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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