2-Isocyanatoethyl propionate

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Basic information

CAS: 83778-53-4
Standard SMILES: CCC(=O)OCCN=C=O
InChIKey: XORYIVGDQQWQCS-UHFFFAOYSA-N
Molecular formula: C6H9NO3
Average molar mass: 143.14 g/mol
Monoisotopic mass: 143.05824315

Overview

structure given in first source

Names & identifiers

Preferred name: 2-Isocyanatoethyl propionate
IUPAC: 2-isocyanatoethyl propanoate
English name: 2-isocyanatoethyl propionate
Molecular weight: 0

Names & synonyms

2-Isocyanatoethyl propionate83778-53-42-IEPDTXSID30232635RefChem:87711DTXCID601551262-isocyanatoethyl propanoateEthanol, 2-isocyanato-,1-propanoate2-Isocyanatoethanol propanoate (ester)isocyanatoethyl propionateEthanol, 2-isocyanato-, propanoate (ester)2-(isocyanato)ethyl propionate

Show more names

SCHEMBL2728485XORYIVGDQQWQCS-UHFFFAOYSA-NAKOS006277959

Database identifiers

CAS: 83778-53-4
PubChem CID: 134347
DTXSID: DTXSID30232635

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 55.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 149

Related reactions

4 records

New reaction record

HRID 354594As reactantuspto-grants-1983_03

HRID 943957As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1702870As reactantuspto-grants-1982_09

HRID 2123626As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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