CAS 5537-71-3

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Chemistry

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Also known as: 5537-71-3, M-(1-cyanoethyl)benzoic acid, Benzoic acid, 3-(1-cyanoethyl)-, 3pn2m0g40n, 2-(3-carboxyphenyl)propionitrile, Mfcd00002520

Molecular Formula

C₁₀H₉NO₂

Molecular Weight

175.18 g/mol

InChI Key

IRYIYPWRXROPSX-UHFFFAOYSA-N

FDA UNII

3PN2M0G40N

1 2D Structure

CAS 5537-71-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1-cyanoethyl)benzoic acid

2.1.2 InChI

InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)

2.1.3 InChI Key

IRYIYPWRXROPSX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C#N)C1=CC(=CC=C1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

3PN2M0G40N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5537-71-3

2. M-(1-cyanoethyl)benzoic Acid

3. Benzoic Acid, 3-(1-cyanoethyl)-

4. 3pn2m0g40n

5. 2-(3-carboxyphenyl)propionitrile

6. Mfcd00002520

7. Nsc-113992

8. 3-[(1rs)-1-cyanoethyl]benzoic Acid

9. 3-((1rs)-1-cyanoethyl)benzoic Acid

10. Unii-3pn2m0g40n

11. Einecs 226-897-0

12. Nsc113992

13. Ec 226-897-0

14. 3-(1-cyanethyl)benzoesaeure

15. 3-(l-cyanoethyl)benzoic Acid

16. 3-(1-cyanethyl)benzoic Acid

17. Schembl687298

18. Meta-(1-cyanoethyl)benzoic Acid

19. Acide 3-(1-cyanoethyl)benzoique

20. Chebi:85131

21. Dtxsid60863557

22. 2-(3-carboxyphenyl)propanenitrile

23. 3-(1-cyano-ethyl)-benzoic Acid

24. 2-(3-carboxyphenyl)propiononitrile

25. Alpha-(m-carboxyphenyl)propionitrile

26. Df-2107y

27. Hy-y1416

28. Vma73008

29. 3-(1-cyanoethy)benzoic Acid

30. 3-(1-cyanoethyl)benzoic Acid, 98%

31. Akos015889641

32. Ac-8142

33. Fs-3013

34. Nsc 113992

35. Ac-16249

36. Sy021501

37. Db-021560

38. Ketoprofen Impurity G [ep Impurity]

39. Am20060671

40. Cs-0017851

41. Ft-0613489

42. (+/-)-3-(1-cyanoethyl)benzoic Acid

43. Q-200325

44. Q27158347

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉NO₂
Molecular Weight	175.18 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	175.063328530 g/mol
Monoisotopic Mass	175.063328530 g/mol
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	241
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1