1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylbenzene-1,4-dicarbonitrile

2.1.2 InChI

InChI=1S/C9H6N2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4H,1H3

2.1.3 InChI Key

UJXAVMZSVIODSH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55984-93-5

2. 2,5-dicyanotoluene

3. 2-methylbenzene-1,4-dicarbonitrile

4. Methylterephthalonitrile

5. 4-phthalodinitrile

6. 1,4-benzenedicarbonitrile, 2-methyl-

7. Mfcd00119249

8. Methylterephthalonitrile, 98%

9. Schembl393190

10. Dtxsid20439515

11. Amy19180

12. Zinc2577642

13. Rb3313

14. Akos015889032

15. Cs-w004994

16. As-20077

17. Sy018117

18. Db-072074

19. Ft-0696026

20. 2-methylterephthalonitrile;methylterephthalonitrile

21. 984d935

22. A830880

23. An-584/43484533

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₆N₂
Molecular Weight	142.16 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	142.053098200 g/mol
Monoisotopic Mass	142.053098200 g/mol
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	226
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 55984-93-5