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3-Chlorophenoxyacetonitrile

CAT: 0024-sc-276186Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-276186Size:1 g
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CAS Number
43111-32-6

Chemical Information

3-Chlorophenoxyacetonitrile
CAS Number43111-32-6
PubChem CID142655
IUPAC Name2-(3-chlorophenoxy)acetonitrile
Molecular FormulaC8H6ClNO
Molecular Weight167.59
XLogP2.8
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity163
SMILES
C1=CC(=CC(=C1)Cl)OCC#N
InChI
InChI=1S/C8H6ClNO/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6H,5H2
InChIKey
NHHNUPMHGVIQQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Chlorophenoxyacetonitrile
CAS: 43111-32-6
CID: 142655
Formula: C8H6ClNO
MW: 167.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.59
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass167.0137915
Monoisotopic Mass167.0137915
Topological Polar Surface Area33 Ų
Heavy Atom Count11
Formal Charge0
Complexity163
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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