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3,4-Dihydroxybenzonitrile

CAT: 0127-OR9851-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR9851-01Size:5 g
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CAS Number
17345-61-8
Synonyms
4-Cyanocatechol, Protocatechuonitrile
MDL Number
MFCD00016436
Purity
=95%
Smiles
Oc1ccc(cc1O)C#N

Chemical Information

3,4-Dihydroxybenzonitrile
CAS Number17345-61-8
PubChem CID87065
IUPAC Name3,4-dihydroxybenzonitrile
Molecular FormulaC7H5NO2
Molecular Weight135.12
XLogP1.5
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity160
SMILES
C1=CC(=C(C=C1C#N)O)O
InChI
InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H
InChIKey
NUWHYWYSMAPBHK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dihydroxybenzonitrile
CAS: 17345-61-8
CID: 87065
Formula: C7H5NO2
MW: 135.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.12
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass135.032028402
Monoisotopic Mass135.032028402
Topological Polar Surface Area64.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity160
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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