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2,3-Dihydroxybenzeneacetonitrile

CAT: 0013-GTR19179731Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19179731Size:5 mg
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Description
2,3-Dihydroxybenzeneacetonitrile (CAS 1513469-96-9) is a small molecule utilized in life science research. It serves as a biochemical tool for in vitro studies, particularly in exploring enzyme interactions and metabolic pathways relevant to plant and microbial systems.
CAS Number
1513469-96-9
Smiles
Oc1cccc (CC#N) c1O
Molecular Formula
C8H7NO2
Molecular Weight
149.15
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(2,3-Dihydroxyphenyl)acetonitrile
CAS Number1513469-96-9
PubChem CID53633005
IUPAC Name2-(2,3-dihydroxyphenyl)acetonitrile
Molecular FormulaC8H7NO2
Molecular Weight149.15
XLogP0.9
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity172
SMILES
C1=CC(=C(C(=C1)O)O)CC#N
InChI
InChI=1S/C8H7NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,10-11H,4H2
InChIKey
NURZSAZODHEGSV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,3-Dihydroxyphenyl)acetonitrile
CAS: 1513469-96-9
CID: 53633005
Formula: C8H7NO2
MW: 149.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.15
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass149.047678466
Monoisotopic Mass149.047678466
Topological Polar Surface Area64.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity172
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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