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Octadecyl isocyanate

CAT: 0862-GK5605-50gSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0862-GK5605-50gSize:50 g
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CAS Number
112-96-9
EC Number
204-019-7
UN Code
2206
MDL Number
MFCD00002041
HS Code
29291000
Purity
80.00%
Molecular Formula
C19H37NO
Molecular Weight
295.51
Storage Conditions
+4°C
Hazardous Class
True

Chemical Information

Octadecyl isocyanate
CAS Number112-96-9
PubChem CID66988
IUPAC Name1-isocyanatooctadecane
Molecular FormulaC19H37NO
Molecular Weight295.5
XLogP9.8
Topological Polar Surface Area29.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count17
Heavy Atom Count21
Formal Charge0
Complexity234
SMILES
CCCCCCCCCCCCCCCCCCN=C=O
InChI
InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
InChIKey
QWDQYHPOSSHSAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Octadecyl isocyanate
CAS: 112-96-9
CID: 66988
Formula: C19H37NO
MW: 295.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.5
XLogP39.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count17
Exact Mass295.287514804
Monoisotopic Mass295.287514804
Topological Polar Surface Area29.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity234
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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