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4-Methylphenoxyacetonitrile

CAT: 0127-OR470168-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR470168-01Size:1 g
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CAS Number
33901-44-9
MDL Number
MFCD00068121
Purity
=95%
Smiles
Cc1ccc(OCC#N)cc1

Chemical Information

2-(4-Methylphenoxy)acetonitrile

See also: P-Tolyloxy-acetonitrile (annotation moved to).

CAS Number33901-44-9
PubChem CID520657
IUPAC Name2-(4-methylphenoxy)acetonitrile
Molecular FormulaC9H9NO
Molecular Weight147.17
XLogP2
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity150
SMILES
CC1=CC=C(C=C1)OCC#N
InChI
InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3
InChIKey
GOCOKJDTFHEYKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Methylphenoxy)acetonitrile
CAS: 33901-44-9
CID: 520657
Formula: C9H9NO
MW: 147.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.17
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass147.068413911
Monoisotopic Mass147.068413911
Topological Polar Surface Area33 Ų
Heavy Atom Count11
Formal Charge0
Complexity150
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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