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3,4-Dichlorophenylacetonitrile

CAT: 0024-sc-238648Size: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-238648Size:25 g
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CAS Number
3218-49-3

Chemical Information

(3,4-Dichlorophenyl)acetonitrile
CAS Number3218-49-3
PubChem CID76690
IUPAC Name2-(3,4-dichlorophenyl)acetonitrile
Molecular FormulaC8H5Cl2N
Molecular Weight186.03
XLogP3.3
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity172
SMILES
C1=CC(=C(C=C1CC#N)Cl)Cl
InChI
InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey
QWZNCAFWRZZJMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (3,4-Dichlorophenyl)acetonitrile
CAS: 3218-49-3
CID: 76690
Formula: C8H5Cl2N
MW: 186.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.03
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass184.9799046
Monoisotopic Mass184.9799046
Topological Polar Surface Area23.8 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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