CAS 315-31-1

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Also known as: 315-31-1, Benzoic acid, 2-fluoro-3-methyl-, 2-fluoro-3-methylbenzoicacid, Mfcd00042504, 2-fluoro-m-toluic acid, Maybridge1_003142

Molecular Formula

C₈H₇FO₂

Molecular Weight

154.14 g/mol

InChI Key

DGNAETGARNTCIL-UHFFFAOYSA-N

1 2D Structure

CAS 315-31-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-3-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

DGNAETGARNTCIL-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. 315-31-1

2. Benzoic Acid, 2-fluoro-3-methyl-

3. 2-fluoro-3-methylbenzoicacid

4. Mfcd00042504

5. 2-fluoro-m-toluic Acid

6. Maybridge1_003142

7. Fluoro-3-methylbenzoic Acid

8. Schembl698709

9. 3-methyl-2-fluorobenzoic Acid

10. 2-fluoro-3-methyl Benzoic Acid

11. Hms550g18

12. Dtxsid90372026

13. 2-fluoranyl-3-methyl-benzoic Acid

14. Zinc142202

15. Act00543

16. Ccg-55063

17. Cl8044

18. Akos005257147

19. Ac-3975

20. Am61456

21. Cs-w018051

22. Fs-2135

23. N-adamantan-1-yl-phthalamicacid

24. Sy014074

25. 2-fluoro-3-methylbenzoic Acid, Aldrichcpr

26. Db-006116

27. A4898

28. F0949

29. Ft-0601246

30. Ft-0612087

31. Ft-0651233

32. 315f311

33. A808510

34. Sr-01000644112-1

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₇FO₂
Molecular Weight	154.14 g/mol
XLogP3	2.8
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

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