CAS 77668-42-9

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Also known as: 77668-42-9, 2,3-dichlorobenzoylcyanide, (2,3-dichlorophenyl)oxoacetonitrile, 2,3-dichlorobenzoyl nitrile, 3k95nm9zhz, 2-(2,3-dichlorophenyl)-2-oxoacetonitrile

Molecular Formula

C₈H₃Cl₂NO

Molecular Weight

200.02 g/mol

InChI Key

FIBBFBXFASKAON-UHFFFAOYSA-N

FDA UNII

3K95NM9ZHZ

1 2D Structure

CAS 77668-42-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dichlorobenzoyl cyanide

2.1.2 InChI

InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H

2.1.3 InChI Key

FIBBFBXFASKAON-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

3K95NM9ZHZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 77668-42-9

2. 2,3-dichlorobenzoylcyanide

3. (2,3-dichlorophenyl)oxoacetonitrile

4. 2,3-dichlorobenzoyl Nitrile

5. 3k95nm9zhz

6. 2-(2,3-dichlorophenyl)-2-oxoacetonitrile

7. Einecs 278-747-9

8. Lamotrigine Impurity

9. Dichlorobenzoyl Cyanide

10. Unii-3k95nm9zhz

11. Ec 278-747-9

12. 2,3-dichloro-benzoyl Cyanide

13. Schembl3273583

14. Dtxsid80228306

15. Bcp15619

16. Mfcd00792559

17. Zinc59867791

18. Akos015849938

19. (2,3-dichlorophenyl)(oxo)acetonitrile

20. Ac-15881

21. As-14221

22. Db-013960

23. Cs-0157242

24. Ft-0609560

25. F11408

26. 668d429

27. A839158

28. W-104305

29. 2-[2,3-bis(chloranyl)phenyl]-2-oxidanylidene-ethanenitrile

30. 2-(2,3-dichlorophenyl)-2-oxoacetonitrile (2,3-dichlorobenzoylcyanide)

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₃Cl₂NO
Molecular Weight	200.02 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	198.9591691 g/mol
Monoisotopic Mass	198.9591691 g/mol
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	233
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