CAS 403-15-6

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Also known as: 403-15-6, 4-fluoro-m-toluic acid, 3-methyl-4-fluorobenzoic acid, 4-fluoro-3-methyl-benzoic acid, Benzoic acid, 4-fluoro-3-methyl-, Mfcd01631424

Molecular Formula

C₈H₇FO₂

Molecular Weight

154.14 g/mol

InChI Key

VOCCEVKUXUIHOI-UHFFFAOYSA-N

1 2D Structure

CAS 403-15-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-3-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H7FO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

VOCCEVKUXUIHOI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 403-15-6

2. 4-fluoro-m-toluic Acid

3. 3-methyl-4-fluorobenzoic Acid

4. 4-fluoro-3-methyl-benzoic Acid

5. Benzoic Acid, 4-fluoro-3-methyl-

6. Mfcd01631424

7. 3-methyl-4-fluoro Benzoic Acid

8. Nsc51778

9. Schembl385343

10. Dtxsid80287615

11. Zinc403351

12. Act00835

13. Ck2241

14. Nsc-51778

15. 4-fluoro-3-methylbenzoic Acid, 97%

16. Akos005258535

17. Ac-3981

18. Cs-w007680

19. Fs-1097

20. Sy007282

21. Db-011434

22. Am20040411

23. F0560

24. Ft-0618483

25. En300-69096

26. Z1259335898

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇FO₂
Molecular Weight	154.14 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	154.04300762 g/mol
Monoisotopic Mass	154.04300762 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