1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-3-chlorobenzonitrile

2.1.2 InChI

InChI=1S/C7H5ClN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2

2.1.3 InChI Key

FAHVRFGAGJMXHW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53312-77-9

2. Benzonitrile, 2-amino-3-chloro-

3. Mfcd03425881

4. Amino-3-chlorobenzonitrile

5. Schembl989338

6. Dtxsid90504865

7. Act12442

8. Zinc2580749

9. Cl8136

10. Akos006345196

11. Ac-1850

12. Cs-w008285

13. Gs-4452

14. Sb76041

15. Sy030559

16. Db-008790

17. Am20050258

18. Ft-0640146

19. 312a779

20. J-507785

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₅ClN₂
Molecular Weight	152.58 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	152.0141259 g/mol
Monoisotopic Mass	152.0141259 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	160
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

CAS 53312-77-9