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CAS 50712-63-5 manufacturers and suppliers on PharmaCompass

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CAS 50712-63-5
Also known as: 50712-63-5, 2-(4-nitrophenyl)propiononitrile, 2-(4-nitrophenyl)propionitrile, Einecs 256-731-2, 2-(4-nitrophenyl)propionitrile97, Schembl3293719
Molecular Formula
C9H8N2O2
Molecular Weight
176.17  g/mol
InChI Key
QCPKTMACPAKCKW-UHFFFAOYSA-N

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 Weight 176.17 g/mol
Molecular Formula C9H8N2O2
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass176.058577502 g/mol
Monoisotopic Mass176.058577502 g/mol
Topological Polar Surface Area69.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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