CAS 50712-63-5

1 2D Structure

CAS 50712-63-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-nitrophenyl)propanenitrile

2.1.2 InChI

InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3

2.1.3 InChI Key

QCPKTMACPAKCKW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C#N)C1=CC=C(C=C1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 50712-63-5

2. 2-(4-nitrophenyl)propiononitrile

3. 2-(4-nitrophenyl)propionitrile

4. Einecs 256-731-2

5. 2-(4-nitrophenyl)propionitrile97

6. Schembl3293719

7. 2-(4-nitrophenyl)-propionitrile

8. Dtxsid90964960

9. 2-(4-nitrophenyl) Propane-nitrile

10. Mfcd03427171

11. Akos005073527

12. Akos015912510

13. 2-(4-nitrophenyl)propionitrile, 97%

14. Mb-0700

15. Cs-0323027

16. Ft-0681206

17. D84600

18. W-111002

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₈N₂O₂
Molecular Weight	176.17 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	176.058577502 g/mol
Monoisotopic Mass	176.058577502 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	230
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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