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2-Methoxy-2-phenylacetonitrile

CAT: 0926-NAA03113-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-NAA03113-01Size:100 mg
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CAS Number
13031-13-5
MDL Number
MFCD21684468
Smiles
COC (C#N) C1=CC=CC=C1
Molecular Formula
C9H9NO
Molecular Weight
147.17 g/mol
Controlled
No

Chemical Information

2-Methoxy-2-phenylacetonitrile
CAS Number13031-13-5
PubChem CID320056
IUPAC Name2-methoxy-2-phenylacetonitrile
Molecular FormulaC9H9NO
Molecular Weight147.17
XLogP1.6
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity152
SMILES
COC(C#N)C1=CC=CC=C1
InChI
InChI=1S/C9H9NO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
HYXJXCNHNYUWAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxy-2-phenylacetonitrile
CAS: 13031-13-5
CID: 320056
Formula: C9H9NO
MW: 147.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.17
XLogP31.6
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
Complexity152
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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