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CHEMISTRY

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Chemistry

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Also known as: 32446-66-5, 4-(4-cyanobenzoyl)benzonitrile, Benzonitrile, 4,4'-carbonylbis-, P,p'-dicyanobenzophenone, Ldf6vs0md5, Benzonitrile, 4,4'-carbonyldi-

Molecular Formula

C₁₅H₈N₂O

Molecular Weight

232.24 g/mol

InChI Key

UKOXPTLWNQHMJV-UHFFFAOYSA-N

FDA UNII

LDF6VS0MD5

CAS 32446-66-5

1 2D Structure

CAS 32446-66-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-cyanobenzoyl)benzonitrile

2.1.2 InChI

InChI=1S/C15H8N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8H

2.1.3 InChI Key

UKOXPTLWNQHMJV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C#N)C(=O)C2=CC=C(C=C2)C#N

2.2 Other Identifiers

2.2.1 UNII

LDF6VS0MD5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 32446-66-5

2. 4-(4-cyanobenzoyl)benzonitrile

3. Benzonitrile, 4,4'-carbonylbis-

4. P,p'-dicyanobenzophenone

5. Ldf6vs0md5

6. Benzonitrile, 4,4'-carbonyldi-

7. Mfcd07367965

8. 4,4'-carbonyldibenzonitrile

9. C15h8n2o

10. Unii-ldf6vs0md5

11. 4,4'-dicyano-benzophenone

12. Schembl3433075

13. Dtxsid50443120

14. Ukoxptlwnqhmjv-uhfffaoysa-n

15. Akos005216818

16. Ab31511

17. Ac-14356

18. Ds-14355

19. Sy256615

20. Db-031647

21. Cs-0157592

22. A913905

23. 4,4 Inverted Exclamation Mark -carbonyldibenzonitrile

24. 4,4'-carbonyldibenzonitrile (4,4'-dicyanobenzophenone)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₈N₂O
Molecular Weight	232.24 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	64.6
Heavy Atom Count	18
Formal Charge	0
Complexity	357
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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