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2D Structure
Also known as: 2-(2-cyanophenyl)acetic acid, 18698-99-2, 2-cyanophenylacetic acid, 2-cyanobenzeneacetic acid, (2-cyano-phenyl)-acetic acid, Benzeneacetic acid, 2-cyano-
Molecular Formula
C9H7NO2
Molecular Weight
161.16  g/mol
InChI Key
QLHZKPQKYARBGT-UHFFFAOYSA-N
FDA UNII
JV82PCF67H

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2-cyanophenyl)acetic acid
2.1.2 InChI
InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
2.1.3 InChI Key
QLHZKPQKYARBGT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)O)C#N
2.2 Other Identifiers
2.2.1 UNII
JV82PCF67H
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2-(2-cyanophenyl)acetic Acid

2. 18698-99-2

3. 2-cyanophenylacetic Acid

4. 2-cyanobenzeneacetic Acid

5. (2-cyano-phenyl)-acetic Acid

6. Benzeneacetic Acid, 2-cyano-

7. Jv82pcf67h

8. Mfcd01646238

9. 698c992

10. (2-cyano-phenyl)-aceticacid

11. Benzeneacetic Acid,2-cyano-

12. Einecs 242-510-8

13. Unii-jv82pcf67h

14. 2-(2-cyanophenyl)aceticacid

15. Ac-907/34120043

16. Schembl3974171

17. Dtxsid30171959

18. Zinc331963

19. Act09017

20. Cl8757

21. Akos005257280

22. N-(2-chloroethyl)aniline Hydrochloride

23. Am83034

24. Cs-w005104

25. Fs-3472

26. (2-cyanophenyl)acetic Acid, Aldrichcpr

27. Ac-28490

28. Sy013014

29. Db-006098

30. Ft-0600186

31. J-500727

2.4 Create Date
2005-07-08
3 Chemical and Physical Properties
Molecular Weight 161.16 g/mol
Molecular Formula C9H7NO2
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass161.047678466 g/mol
Monoisotopic Mass161.047678466 g/mol
Topological Polar Surface Area61.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity216
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1