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2-benzoylpentanenitrile

2-benzoylpentanenitrile

CAS: 1780-48-9

Formula: C12H13NO

SMILES: CCCC(C#N)C(=O)C1=CC=CC=C1

IUPAC: 2-benzoylpentanenitrile

InChI: InChI=1/C12H13NO/c1-2-6-11(9-13)12(14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3

Composition: C (76.98%), H (7.00%), N (7.48%), O (8.54%)

Molar Mass: 187.242

Atom Count: 27

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 187.099714043
Formal Charge 0
FSP3 0.33
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey CHOBBVMFOFGSBL-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 55.56
Topological Polar Surface Area 40.86
Polarizability 21.27
Ring Count 1
Rotatable Bond Count 4

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95% <5 Days 1780-48-9 $2,200.00-$4,180.00$2,200.00$3,190.00$4,180.00
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