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CAS 5637-42-3

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CHEMISTRY

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Also known as: 5637-42-3, N-(4-cyanophenyl)guanidine, 2-(4-cyanophenyl)guanidine, 4-cyanophenyl guanidine, 4-cyanophenylguanidine, 4-guanidinobenzonitrile

Molecular Formula

C₈H₈N₄

Molecular Weight

160.18 g/mol

InChI Key

BTDGLZSKNFJBER-UHFFFAOYSA-N

CAS 5637-42-3

1 2D Structure

CAS 5637-42-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-cyanophenyl)guanidine

2.1.2 InChI

InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12)

2.1.3 InChI Key

BTDGLZSKNFJBER-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5637-42-3

2. N-(4-cyanophenyl)guanidine

3. 2-(4-cyanophenyl)guanidine

4. 4-cyanophenyl Guanidine

5. 4-cyanophenylguanidine

6. 4-guanidinobenzonitrile

7. (4-cyanophenyl)guanidine

8. Schembl247051

9. N''-(4-cyanophenyl)guanidine

10. Amy4029

11. Dtxsid90589935

12. Mfcd16251323

13. Zinc44699409

14. Akos016003144

15. Cs-w010877

16. Ac-25858

17. As-19129

18. Da-17016

19. Ft-0665309

20. J-523052

2.3 Create Date

2007-11-14

3 Chemical and Physical Properties

Molecular Formula	C₈H₈N₄
Molecular Weight	160.18 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	88.2
Heavy Atom Count	12
Formal Charge	0
Complexity	213
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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