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2- (2-Chlorophenyl) -2-methoxyacetonitrile

CAT: 0926-UFC67101-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-UFC67101-01Size:50 mg
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CAS Number
1394671-01-2
MDL Number
MFCD21684358
Smiles
COC (C#N) C1=CC=CC=C1Cl
Molecular Formula
C9H8ClNO
Molecular Weight
181.62 g/mol
Controlled
No

Chemical Information

2-(2-Chlorophenyl)-2-methoxyacetonitrile
CAS Number1394671-01-2
PubChem CID66072979
IUPAC Name2-(2-chlorophenyl)-2-methoxyacetonitrile
Molecular FormulaC9H8ClNO
Molecular Weight181.62
XLogP2.2
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity186
SMILES
COC(C#N)C1=CC=CC=C1Cl
InChI
InChI=1S/C9H8ClNO/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9H,1H3
InChIKey
XCZZVTNTIRSPFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-Chlorophenyl)-2-methoxyacetonitrile
CAS: 1394671-01-2
CID: 66072979
Formula: C9H8ClNO
MW: 181.62
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.62
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass181.0294416
Monoisotopic Mass181.0294416
Topological Polar Surface Area33 Ų
Heavy Atom Count12
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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