A-Propylphenylacetonitrile

CAT: 0127-OR1043838-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1043838-01Size:5 g

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CAS Number

5558-78-1

Synonyms

2-Phenylpentanonitrile

Purity

97%

Chemical Information

2-Phenylvaleronitrile

CAS Number	5558-78-1
PubChem CID	138534
IUPAC Name	2-phenylpentanenitrile
Molecular Formula	C11H13N
Molecular Weight	159.23
XLogP	3
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	159

SMILES

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

InChI

InChI=1S/C11H13N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3

InChIKey

VIUPTAFHLRBHBO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5558-78-1

CID: 138534

Formula: C11H13N

MW: 159.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	159.23
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	159.104799419
Monoisotopic Mass	159.104799419
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	159
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
Compound Is Canonicalized	Yes

Catalog	Name
P27815	Alpha-Propylphenylacetonitrile