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4-Ethylphenylacetonitrile

CAT: 0127-OR1021705Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
51632-28-1
Purity
=95%
Smiles
CCc1ccc(CC#N)cc1

Chemical Information

4-Ethylphenylacetonitrile
CAS Number51632-28-1
PubChem CID142867
IUPAC Name2-(4-ethylphenyl)acetonitrile
Molecular FormulaC10H11N
Molecular Weight145.20
XLogP2.4
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity146
SMILES
CCC1=CC=C(C=C1)CC#N
InChI
InChI=1S/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3
InChIKey
NCPKDFDQDZMXCO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethylphenylacetonitrile
CAS: 51632-28-1
CID: 142867
Formula: C10H11N
MW: 145.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.20
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass145.089149355
Monoisotopic Mass145.089149355
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity146
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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