CAS 473923-97-6

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Chemistry

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Also known as: 473923-97-6, 3-chloro-5-hydroxy-benzonitrile, 3-chloro-5-cyanophenol, Benzonitrile, 3-chloro-5-hydroxy-, Mfcd11226540, Schembl508208

Molecular Formula

C₇H₄ClNO

Molecular Weight

153.56 g/mol

InChI Key

GHYUOOZZOMUNSY-UHFFFAOYSA-N

1 2D Structure

CAS 473923-97-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-5-hydroxybenzonitrile

2.1.2 InChI

InChI=1S/C7H4ClNO/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H

2.1.3 InChI Key

GHYUOOZZOMUNSY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1O)Cl)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 473923-97-6

2. 3-chloro-5-hydroxy-benzonitrile

3. 3-chloro-5-cyanophenol

4. Benzonitrile, 3-chloro-5-hydroxy-

5. Mfcd11226540

6. Schembl508208

7. Dtxsid60620627

8. Act00877

9. Bcp27268

10. Bbl101919

11. Cl8191

12. Stl555716

13. Zinc36533509

14. Akos005255725

15. Ac-6904

16. Cs-w018943

17. Fs-2611

18. Sy013122

19. 3-chloro-5-hydroxybenzonitrile, Aldrichcpr

20. Db-030918

21. Am20050252

22. Bb 0261190

23. Ft-0647720

24. 923c976

25. J-512269

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClNO
Molecular Weight	153.56 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	152.9981414 g/mol
Monoisotopic Mass	152.9981414 g/mol
Topological Polar Surface Area	44 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	162
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