CAS 6575-00-4

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CHEMISTRY

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Chemistry

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Also known as: 6575-00-4, Benzonitrile, 3,5-dichloro-, 3,5-dichloro-benzonitrile, Ey25ks4r7x, Nsc-109596, 3,5-dichlorobenzenecarbonitrile

Molecular Formula

C₇H₃Cl₂N

Molecular Weight

172.01 g/mol

InChI Key

PUJSUOGJGIECFQ-UHFFFAOYSA-N

FDA UNII

EY25KS4R7X

1 2D Structure

CAS 6575-00-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichlorobenzonitrile

2.1.2 InChI

InChI=1S/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H

2.1.3 InChI Key

PUJSUOGJGIECFQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1Cl)Cl)C#N

2.2 Other Identifiers

2.2.1 UNII

EY25KS4R7X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 6575-00-4

2. Benzonitrile, 3,5-dichloro-

3. 3,5-dichloro-benzonitrile

4. Ey25ks4r7x

5. Nsc-109596

6. 3,5-dichlorobenzenecarbonitrile

7. Einecs 229-495-3

8. Mfcd00001800

9. Nsc109596

10. 3,5-dichlorobenzonitril

11. Ai3-34463

12. Unii-ey25ks4r7x

13. Chembl51500

14. Schembl633226

15. 3,5-dichlorobenzonitrile, 97%

16. Dtxsid00215950

17. Zinc159427

18. Cl8178

19. Akos009158189

20. Ac-4362

21. Cs-w017636

22. Nsc 109596

23. Sb38160

24. Wt81591

25. As-14514

26. Db-022030

27. D3261

28. Ft-0614559

29. En300-97050

30. 575d004

31. W-104788

32. Z452434108

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₃Cl₂N
Molecular Weight	172.01 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	23.8
Heavy Atom Count	10
Formal Charge	0
Complexity	150
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