CAS 18698-99-2

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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

CAS 18698-99-2

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 Formula	C₉H₇NO₂
Molecular Weight	161.16 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	161.047678466 g/mol
Monoisotopic Mass	161.047678466 g/mol
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	216
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