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Methyl isocyanatoformate

CAT: 0024-sc-235828Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-235828Size:1 g
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CAS Number
5843-42-5

Chemical Information

Methyl isocyanatoformate
CAS Number5843-42-5
PubChem CID4156749
IUPAC Namemethyl N-(oxomethylidene)carbamate
Molecular FormulaC3H3NO3
Molecular Weight101.06
XLogP1.3
Topological Polar Surface Area55.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count7
Formal Charge0
Complexity113
SMILES
COC(=O)N=C=O
InChI
InChI=1S/C3H3NO3/c1-7-3(6)4-2-5/h1H3
InChIKey
YOVQDZPAVARTTR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl isocyanatoformate
CAS: 5843-42-5
CID: 4156749
Formula: C3H3NO3
MW: 101.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight101.06
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass101.011292958
Monoisotopic Mass101.011292958
Topological Polar Surface Area55.7 Ų
Heavy Atom Count7
Formal Charge0
Complexity113
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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