CAS 42872-73-1

1 2D Structure

CAS 42872-73-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-4-methylbenzonitrile

2.1.2 InChI

InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3

2.1.3 InChI Key

JWCMJJIZYDCGTE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)C#N)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42872-73-1

2. Benzonitrile, 2-bromo-4-methyl-

3. Mfcd00158968

4. Schembl306406

5. 2-bromo-4-methyl-benzonitrile

6. 4-methyl-2-bromo Benzonitrile

7. Dtxsid10356242

8. Zinc337338

9. Act13078

10. 2-bromo-4-methylbenzonitrile, 97%

11. Akos005259332

12. Cs-w002456

13. Gs-3514

14. Sy017091

15. Db-020644

16. Am20040454

17. Ft-0651220

18. Aq-344/43100001

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₆BrN
Molecular Weight	196.04 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	194.96836 g/mol
Monoisotopic Mass	194.96836 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	158
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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