Ethyl isocyanatoacetate

C₅H₇NO₃CAS 2949-22-6129.12 g/mol

Open in Covalent MOL file

Ester Isocyanate

Properties

Molecular formula: C₅H₇NO₃
Molar mass: 129.12 g/mol
Exact mass: 129.0426 Da
Boiling point: 66–67 °C
logP: -0.11Crippen estimate
Polar surface area: 55.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed96% of notifiers
H315 Causes skin irritation96% of notifiers
H317 May cause an allergic skin reaction88% of notifiers
H319 Causes serious eye irritation98% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled98% of notifiers
H335 May cause respiratory irritation96% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

2949-22-6

SMILES

CCOC(=O)CN=C=O

InChIKey

DUVOZUPPHBRJJO-UHFFFAOYSA-N

InChI

InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3

Weigh it out

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

Names and synonyms

8 names

Acetic acid, 2-isocyanato-, ethyl ester
Acetic acid, isocyanato-, ethyl ester
Isocyanatoacetic acid ethyl ester
Ethoxycarbonylmethyl isocyanate
Carbethoxymethyl isocyanate
NSC 56429
NSC 6276
Glycine ethyl ester isocyanate

Work with Ethyl isocyanatoacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-isocyanatopropanoate5100-34-568 % similar Ethyl 2-isothiocyanatoacetate24066-82-865 % similar Butyl 2-isocyanatoacetate17046-22-964 % similar Diethyl malonate105-53-350 % similar Diethyl succinate123-25-150 % similar Ethyl N-formylglycinate3154-51-650 % similar Ethyl azidoacetate637-81-050 % similar Ethyl acetamidoacetate1906-82-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pyroglutamic acid149-87-1 4-Acetoxy-2-azetidinone28562-53-0 (+)-Pyroglutamic acid4042-36-8 2-Acetamidoacrylic acid5429-56-1 Dimethadione695-53-4 L-Pyroglutamic acid98-79-3

Elsewhere

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