Ethyl 3-isocyanatopropanoate

C₆H₉NO₃CAS 5100-34-5143.14 g/mol

Open in Covalent MOL file

Ester Isocyanate

Properties

Molecular formula: C₆H₉NO₃
Molar mass: 143.14 g/mol
Exact mass: 143.0582 Da
Boiling point: 94–95 °C (at 20 Torr)
logP: 0.28Crippen estimate
Polar surface area: 55.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled90.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled13.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

5100-34-5

SMILES

CCOC(=O)CCN=C=O

InChIKey

XBSGYVHOINMTIM-UHFFFAOYSA-N

InChI

InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Propanoic acid, 3-isocyanato-, ethyl ester
Propionic acid, 3-isocyanato-, ethyl ester
Ethyl 3-isocyanatopropionate
3-Isocyanatopropanoic acid ethyl ester
3-Isocyanato-propionic acid ethyl ester

Work with Ethyl 3-isocyanatopropanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl isocyanatoacetate2949-22-668 % similar Diethyl succinate123-25-157 % similar Diethyl glutarate818-38-255 % similar Diethyl adipate141-28-653 % similar Ethyl butyrate105-54-452 % similar Diethyl sebacate110-40-752 % similar Diethyl pimelate2050-20-652 % similar Diethyl suberate2050-23-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methoxyethyl cyanoacetate10258-54-5 Trimethadione127-48-0 N-[2-Hydroxyethyl]succinimide18190-44-8 N-Methacryloylglycine23578-45-2 Valine N-carboxyanhydride24601-74-9 (S)-6-Oxo-2-piperidinecarboxylic acid34622-39-4 5-Oxo-pyrrolidine-3-carboxylic acid methyl ester35309-35-4 Methyl 2-acetamidoacrylate35356-70-8

Elsewhere

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