1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-2-chlorobenzonitrile

2.1.2 InChI

InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H

2.1.3 InChI Key

AYQBMZNSJPVADT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Br)Cl)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 154607-01-9

2. 2-chloro-4-bromobenzonitrile

3. Benzonitrile, 4-bromo-2-chloro-

4. Mfcd00040883

5. 4-bromo-2-chloro-benzonitrile

6. Schembl267151

7. Dtxsid10426651

8. Act00398

9. Zinc2390020

10. Td1119

11. Akos005259726

12. Am61342

13. Cs-w002192

14. 4-bromo-2-chlorobenzonitrile, Aldrichcpr

15. Ac-26118

16. As-18889

17. Sy009401

18. B4241

19. Ft-0617758

20. Ec 679-039-6

21. J-508724

2.3 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₇H₃BrClN
Molecular Weight	216.46 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	214.91374 g/mol
Monoisotopic Mass	214.91374 g/mol
Topological Polar Surface Area	23.8 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

CAS 154607-01-9