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3-Hydroxy-3-phenylpropionitrile

CAT: 0024-sc-226094Size: 1 gDry Ice: NoHazardous: No
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CAS Number
17190-29-3

Chemical Information

3-Hydroxy-3-phenylpropanenitrile

3-hydroxy-3-phenylpropionitrile is a nitrile that is 3-phenylpropionitrile in which one of the methylene hydrogens at position 3 is replaced by a hydroxy group. It is a nitrile, a member of benzyl alcohols and a secondary alcohol. It is functionally related to a 3-phenylpropionitrile.

CAS Number17190-29-3
PubChem CID86524
IUPAC Name3-hydroxy-3-phenylpropanenitrile
Molecular FormulaC9H9NO
Molecular Weight147.17
XLogP0.8
Topological Polar Surface Area44
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity152
SMILES
C1=CC=C(C=C1)C(CC#N)O
InChI
InChI=1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2
InChIKey
HILDHWAXSORHRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-3-phenylpropanenitrile
CAS: 17190-29-3
CID: 86524
Formula: C9H9NO
MW: 147.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.17
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass147.068413911
Monoisotopic Mass147.068413911
Topological Polar Surface Area44 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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