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Also known as: 120511-74-2, 3,5-bis(cyanomethyl)toluene, 2,2'-(5-methyl-1,3-phenylene)diacetonitrile, 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile, 3-cyanomethyl-5-methyl-phenylacetonitrile, 5-methylbenzene-1,3-diacetonitrile
Molecular Formula
C11H10N2
Molecular Weight
170.21  g/mol
InChI Key
XJCXEUYJQHPEAE-UHFFFAOYSA-N

CAS 120511-74-2
1 2D Structure

CAS 120511-74-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile
2.1.2 InChI
InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3
2.1.3 InChI Key
XJCXEUYJQHPEAE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC(=CC(=C1)CC#N)CC#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 120511-74-2

2. 3,5-bis(cyanomethyl)toluene

3. 2,2'-(5-methyl-1,3-phenylene)diacetonitrile

4. 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

5. 3-cyanomethyl-5-methyl-phenylacetonitrile

6. 5-methylbenzene-1,3-diacetonitrile

7. (3-cyanomethyl-5-methylphenyl)acetonitrile

8. Drofeninehydrochloride

9. Amy198

10. Schembl2262582

11. Dtxsid20923444

12. 1,3-biscyanomethyl-5-methylbenzene

13. Bcp27845

14. Mfcd07782113

15. Zinc21297549

16. Akos006285190

17. Ac-6805

18. As-13105

19. Db-021966

20. Cs-0181823

21. Ft-0642940

22. M2934

23. 2-[3-(cyanomethyl)-5-methyl-phenyl]ethanenitrile

24. 511b742

25. A804527

26. Q-100985

27. 2,2'-(5-methyl-1,3-phenylene)diacetonitrile (anastrozole Impurity)

2.3 Create Date
2007-12-04
3 Chemical and Physical Properties
Molecular Weight 170.21 g/mol
Molecular Formula C11H10N2
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass170.084398327 g/mol
Monoisotopic Mass170.084398327 g/mol
Topological Polar Surface Area47.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity226
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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