CAS 3218-45-9

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Also known as: 3218-45-9, 2-(2,3-dichlorophenyl)acetonitrile, 2,3-dichlorobenzyl cyanide, 2,3-dichlorobenzylcyanide, (2,3-dichlorophenyl)acetonitrile, Mfcd01861392

Molecular Formula

C₈H₅Cl₂N

Molecular Weight

186.03 g/mol

InChI Key

CZLINJDTCHACEH-UHFFFAOYSA-N

1 2D Structure

CAS 3218-45-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,3-dichlorophenyl)acetonitrile

2.1.2 InChI

InChI=1S/C8H5Cl2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2

2.1.3 InChI Key

CZLINJDTCHACEH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3218-45-9

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

3. 2,3-dichlorobenzyl Cyanide

4. 2,3-dichlorobenzylcyanide

5. (2,3-dichlorophenyl)acetonitrile

6. Mfcd01861392

7. Benzeneacetonitrile, 2,3-dichloro-

8. Schembl310847

9. Dtxsid30281648

10. (2,3-dichlorophenyl)-acetonitrile

11. Zinc334880

12. 2-(2,3-dichlorophenyl)-acetonitrile

13. Akos006346221

14. Cs-w016925

15. As-13418

16. Sy033298

17. Db-030762

18. A1636

19. D2945

20. Ft-0634727

21. 218d459

22. Aj-087/41885659

23. J-505452

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅Cl₂N
Molecular Weight	186.03 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	184.9799046 g/mol
Monoisotopic Mass	184.9799046 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	172
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

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