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3- (Hydroxymethyl) -5-methoxybenzonitrile

CAT: 0127-OR1100725-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1100725-01Size:250 mg
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CAS Number
548785-58-6
Purity
95%
Smiles
COC1=CC (=CC (=C1) C#N) CO

Chemical Information

3-(Hydroxymethyl)-5-methoxybenzonitrile
CAS Number548785-58-6
PubChem CID22996226
IUPAC Name3-(hydroxymethyl)-5-methoxybenzonitrile
Molecular FormulaC9H9NO2
Molecular Weight163.17
XLogP0.7
Topological Polar Surface Area53.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity184
SMILES
COC1=CC(=CC(=C1)C#N)CO
InChI
InChI=1S/C9H9NO2/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4,11H,6H2,1H3
InChIKey
GFSPIHURFZNJIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Hydroxymethyl)-5-methoxybenzonitrile
CAS: 548785-58-6
CID: 22996226
Formula: C9H9NO2
MW: 163.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.17
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass163.063328530
Monoisotopic Mass163.063328530
Topological Polar Surface Area53.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity184
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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