CAS 85-52-9

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Also known as: 85-52-9, O-benzoylbenzoic acid, Benzoic acid, 2-benzoyl-, 2-carboxybenzophenone, Benzophenone-2-carboxylic acid, Benzoic acid, o-benzoyl-

Molecular Formula

C₁₄H₁₀O₃

Molecular Weight

226.23 g/mol

InChI Key

FGTYTUFKXYPTML-UHFFFAOYSA-N

FDA UNII

1N20Y812XW

1 2D Structure

CAS 85-52-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-benzoylbenzoic acid

2.1.2 InChI

InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)

2.1.3 InChI Key

FGTYTUFKXYPTML-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O

2.2 Other Identifiers

2.2.1 UNII

1N20Y812XW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 85-52-9

2. O-benzoylbenzoic Acid

3. Benzoic Acid, 2-benzoyl-

4. 2-carboxybenzophenone

5. Benzophenone-2-carboxylic Acid

6. Benzoic Acid, O-benzoyl-

7. O-carboxybenzophenone

8. Benzophenone-2-carbonic Acid

9. 2-benzoquinonecarboxylic Acid

10. Ortho-benzoylbenzoic Acid

11. Benzoylbenzoic Acid

12. 2-(phenylcarbonyl)benzoic Acid

13. 2-benzoyl-benzoic Acid

14. Nsc 6646

15. O-benzoyl Benzoic Acid

16. Mfcd00002472

17. Chembl196812

18. 1n20y812xw

19. Nsc-6646

20. Skp 10a

21. Hsdb 5249

22. Einecs 201-612-2

23. Brn 1107841

24. Unii-1n20y812xw

25. Ai3-15222

26. Benzoylbenzoesaure

27. 1-carboxy-2-phenylcarbonylbenzene

28. Benzoyl Benzoic Acid

29. O-benzoyl-benzoic Acid

30. 0-benzoyl Benzoic Acid

31. 2-benzoyl Benzoic Acid

32. (pr)-2-benzoylbenzoic Acid

33. (ps)-2-benzoylbenzoic Acid

34. Oprea1_391180

35. Schembl76332

36. 27458-06-6

37. 4-10-00-02977 (beilstein Handbook Reference)

38. 2-benzoylbenzoic Acid, 98%

39. Iflab1_004537

40. Dtxsid6058924

41. Nsc6646

42. Hms1424o05

43. Zinc157193

44. Str03489

45. Bbl007937

46. Bdbm50174202

47. Stk387490

48. Akos000118995

49. Ac-2859

50. Ccg-202854

51. Idi1_010292

52. 2-benzoquinonecarboxylic Acid [hsdb]

53. B0103

54. Bb 0220554

55. Cs-0070866

56. Eu-0033235

57. Ft-0611294

58. E80960

59. Ag-205/01795007

60. Sr-01000596918

61. Q-200252

62. Sr-01000596918-1

63. Q27252633

64. F0902-7613

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀O₃
Molecular Weight	226.23 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	226.062994177 g/mol
Monoisotopic Mass	226.062994177 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	292
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