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3-Cyanophenylisocyanate

CAT: 0127-OR6433-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR6433-01Size:250 mg
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CAS Number
16413-26-6
MDL Number
MFCD00013856
Purity
97%
Smiles
O=C=Nc1cccc(c1)C#N
Storage Conditions
Store at 2-8°C

Chemical Information

3-Isocyanatobenzonitrile
CAS Number16413-26-6
PubChem CID2733315
IUPAC Name3-isocyanatobenzonitrile
Molecular FormulaC8H4N2O
Molecular Weight144.13
XLogP2.5
Topological Polar Surface Area53.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity221
SMILES
C1=CC(=CC(=C1)N=C=O)C#N
InChI
InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKey
NZHPVPMRNASEQK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Isocyanatobenzonitrile
CAS: 16413-26-6
CID: 2733315
Formula: C8H4N2O
MW: 144.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.13
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass144.032362755
Monoisotopic Mass144.032362755
Topological Polar Surface Area53.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity221
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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