CAS 445-29-4

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Also known as: 445-29-4, O-fluorobenzoic acid, Benzoic acid, 2-fluoro-, Benzoic acid, o-fluoro-, Fluorobenzoic acid, Ortho-fluorobenzoic acid

Molecular Formula

C₇H₅FO₂

Molecular Weight

140.11 g/mol

InChI Key

NSTREUWFTAOOKS-UHFFFAOYSA-N

FDA UNII

64UZ32KOO4

1 2D Structure

CAS 445-29-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

NSTREUWFTAOOKS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

64UZ32KOO4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-fluorobenzoate

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

3. Ortho-fluorobenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 445-29-4

2. O-fluorobenzoic Acid

3. Benzoic Acid, 2-fluoro-

4. Benzoic Acid, O-fluoro-

5. Fluorobenzoic Acid

6. Ortho-fluorobenzoic Acid

7. O-fluorbenzoesaeure

8. Mfcd00002405

9. 2-fluoro-benzoic Acid

10. 64uz32koo4

11. Chebi:19577

12. Nsc-10319

13. O-fluorbenzoesaeure [german]

14. Benzoic Acid, Fluoro-

15. Einecs 207-158-1

16. Nsc 10319

17. Brn 0971265

18. Unii-64uz32koo4

19. Ai3-33424

20. 2-fluoro Benzoic Acid

21. Wln: Qvr Bf

22. O-fluorbenzoesa Currencyure

23. Schembl97828

24. 2-fluorobenzoic Acid, 97%

25. 2-fluorobenzenecarboxylic Acid

26. 4-09-00-00950 (beilstein Handbook Reference)

27. Chembl114383

28. Dtxsid1060001

29. Zinc164451

30. Act06462

31. Nsc10319

32. Stl164084

33. Akos000119772

34. Bs-3794

35. Cs-w019975

36. 41406-98-8

37. Sy001376

38. Db-024033

39. Am20040490

40. F0035

41. Ft-0612411

42. Ft-0668608

43. 10.14272/nstreuwftaooks-uhfffaoysa-n

44. C02359

45. D70123

46. A826617

47. Doi:10.14272/nstreuwftaooks-uhfffaoysa-n

48. Q-200284

49. Q27109225

50. Z57914061

51. F2191-0059

52. 3u4

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅FO₂
Molecular Weight	140.11 g/mol
XLogP3	1.8
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