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CAS 120511-74-2 manufacturers and suppliers on PharmaCompass

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CAS 120511-74-2
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

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
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