CAS 93-97-0

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Also known as: 93-97-0, Benzoyl benzoate, Benzoic acid, anhydride, Benzoyl anhydride, Benzoic acid anhydride, Benzoylbenzoate

Molecular Formula

C₁₄H₁₀O₃

Molecular Weight

226.23 g/mol

InChI Key

CHIHQLCVLOXUJW-UHFFFAOYSA-N

FDA UNII

9K7X34FOV2

1 2D Structure

CAS 93-97-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzoyl benzoate

2.1.2 InChI

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

2.1.3 InChI Key

CHIHQLCVLOXUJW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

9K7X34FOV2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 93-97-0

2. Benzoyl Benzoate

3. Benzoic Acid, Anhydride

4. Benzoyl Anhydride

5. Benzoic Acid Anhydride

6. Benzoylbenzoate

7. Phenyl Anhydride

8. Benzoesaeureanhydrid

9. 9k7x34fov2

10. Benzoic Acid, 1,1'-anhydride

11. Chebi:38815

12. Mfcd00003073

13. Nsc-37116

14. Phenylcarbonyl Benzoate

15. Einecs 202-291-1

16. Nsc 37116

17. Unii-9k7x34fov2

18. Ai3-03698

19. Phenyl Anhydride #

20. Bz2o

21. Bis(phenylcarbonyl)ether

22. (phco)2o

23. Dsstox_cid_9122

24. Benzoic Anhydride, >=95%

25. Dsstox_rid_78674

26. Dsstox_gsid_29122

27. Schembl52413

28. Benzoic Anhydride [mi]

29. Chembl3185530

30. Dtxsid1029122

31. Nsc37116

32. Tox21_200829

33. Am1224

34. Stl445520

35. Zinc59331140

36. Akos000121027

37. Cas-93-97-0

38. Ncgc00248845-01

39. Ncgc00258383-01

40. Bs-18261

41. B0078

42. Cs-0017826

43. Ft-0622704

44. D72527

45. Benzoic Anhydride, Vetec(tm) Reagent Grade, 89%

46. J-519756

47. Q11567424

48. F0898-0250

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀O₃
Molecular Weight	226.23 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	226.062994177 g/mol
Monoisotopic Mass	226.062994177 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	245
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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