1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(dibromomethyl)phenyl]benzonitrile

2.1.2 InChI

InChI=1S/C14H9Br2N/c15-14(16)11-7-5-10(6-8-11)13-4-2-1-3-12(13)9-17/h1-8,14H

2.1.3 InChI Key

JFOGXCVQPLGLLD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)C(Br)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 209911-63-7

2. 2-[4-(dibromomethyl)phenyl]benzonitrile

3. 2'-cyano-4-(dibromomethyl)biphenyl

4. [1,1'-biphenyl]-2-carbonitrile, 4'-(dibromomethyl)-

5. 4'-(dibromomethyl)[1,1'-biphenyl]-2-carbonitrile

6. Schembl4938738

7. 4'-dibromomethyl-2-cyanobiphenyl

8. Dtxsid40455217

9. Mfcd20483591

10. Zinc77286087

11. 2\'-cyano-4-(dibromomethyl)biphenyl

12. Ds-6581

13. 4'-(dibromomethyl)biphenyl-2-carbonitrile

14. Db-049981

15. Ft-0665277

16. C73979

17. 4-(dibromomethyl)-[1,1-biphenyl]-2-carbonitrile

18. A879315

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₉Br₂N
Molecular Weight	351.04 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	350.90813 g/mol
Monoisotopic Mass	348.91017 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	286
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 209911-63-7