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2-Isocyanatoethyl acetate

CAT: 0926-PAA56837-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-PAA56837-01Size:50 mg
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CAS Number
14568-37-7
MDL Number
MFCD24450505
Smiles
CC (=O) OCCN=C=O
Molecular Formula
C5H7NO3
Molecular Weight
129.11 g/mol
Controlled
No

Chemical Information

2-Isocyanatoethyl acetate
CAS Number14568-37-7
PubChem CID13135080
IUPAC Name2-isocyanatoethyl acetate
Molecular FormulaC5H7NO3
Molecular Weight129.11
XLogP0.9
Topological Polar Surface Area55.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity137
SMILES
CC(=O)OCCN=C=O
InChI
InChI=1S/C5H7NO3/c1-5(8)9-3-2-6-4-7/h2-3H2,1H3
InChIKey
RVSDMDPSGIXPSN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Isocyanatoethyl acetate
CAS: 14568-37-7
CID: 13135080
Formula: C5H7NO3
MW: 129.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight129.11
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass129.042593085
Monoisotopic Mass129.042593085
Topological Polar Surface Area55.7 Ų
Heavy Atom Count9
Formal Charge0
Complexity137
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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