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Phenyl isocyanatoformate

CAT: 0024-sc-236361Size: 2 gDry Ice: NoHazardous: No
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CAT#:0024-sc-236361Size:2 g
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CAS Number
5843-43-6

Chemical Information

Phenyl isocyanatoformate
CAS Number5843-43-6
PubChem CID4148962
IUPAC Namephenyl N-(oxomethylidene)carbamate
Molecular FormulaC8H5NO3
Molecular Weight163.13
XLogP2.9
Topological Polar Surface Area55.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity202
SMILES
C1=CC=C(C=C1)OC(=O)N=C=O
InChI
InChI=1S/C8H5NO3/c10-6-9-8(11)12-7-4-2-1-3-5-7/h1-5H
InChIKey
FSZKLYCUEQGCKW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenyl isocyanatoformate
CAS: 5843-43-6
CID: 4148962
Formula: C8H5NO3
MW: 163.13
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.13
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass163.026943022
Monoisotopic Mass163.026943022
Topological Polar Surface Area55.7 Ų
Heavy Atom Count12
Formal Charge0
Complexity202
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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