CAS 455-38-9

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Also known as: 455-38-9, M-fluorobenzoic acid, Benzoic acid, 3-fluoro-, Benzoic acid, m-fluoro-, Meta-fluorobenzoic acid, 3-fluorobenzoate

Molecular Formula

C₇H₅FO₂

Molecular Weight

140.11 g/mol

InChI Key

MXNBDFWNYRNIBH-UHFFFAOYSA-N

FDA UNII

ELG54JFF34

1 2D Structure

CAS 455-38-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-fluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

2.1.3 InChI Key

MXNBDFWNYRNIBH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

ELG54JFF34

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-fluorobenzoate

2. 3-fluorobenzoic Acid, Cobalt (+2) Salt

3. 3-fluorobenzoic Acid, Copper (+2) Salt, Trihydrate

4. Meta-fluorobenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 455-38-9

2. M-fluorobenzoic Acid

3. Benzoic Acid, 3-fluoro-

4. Benzoic Acid, M-fluoro-

5. Meta-fluorobenzoic Acid

6. 3-fluorobenzoate

7. Mfcd00002489

8. 3-fluoro-benzoic Acid

9. Elg54jff34

10. Chebi:20021

11. Nsc-10320

12. 3-fluorobenzoicacid

13. Nsc-176125

14. Einecs 207-248-0

15. Nsc 10320

16. Unii-elg54jff34

17. Schembl28396

18. 3-fluorobenzoic Acid, 97%

19. Chembl302365

20. Dtxsid4060020

21. Zinc157326

22. Nsc10320

23. Ac7508

24. Stk498748

25. Akos000119589

26. Am61542

27. Bs-3795

28. Cs-w016469

29. Sy002150

30. Db-024078

31. F0158

32. Ft-0615717

33. Ft-0655608

34. C02364

35. 455f389

36. A826841

37. Ae-562/40187179

38. Q-200379

39. Q18472686

40. F2191-0061

41. Z1259273340

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅FO₂
Molecular Weight	140.11 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	140.02735756 g/mol
Monoisotopic Mass	140.02735756 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136
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