Ethyl 2-isothiocyanatoacetate
Properties
- Molecular formula
- C5H7NO2S
- Molar mass
- 145.18 g/mol
- Exact mass
- 145.0197 Da
- Density
- 1.171 g/mL (at 20 °C)
- Boiling point
- 215 °C
- logP
- 0.65Crippen estimate
- Polar surface area
- 38.7 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 3
Hazards
Warning
- H302 Harmful if swallowed97.8% of notifiers
- H312 Harmful in contact with skin97.8% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled97.8% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
24066-82-8SMILES
CCOC(=O)CN=C=SInChIKey
IYPSSPPKMLXXRN-UHFFFAOYSA-NInChI
InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Acetic acid, 2-isothiocyanato-, ethyl ester
- Acetic acid, isothiocyanato-, ethyl ester
- Carbethoxymethyl isothiocyanate
- Carboethoxymethyl isothiocyanate
- Ethyl isothiocyanatoacetate
- Ethoxycarbonylmethyl isothiocyanate
- Isothiocyanatoacetic acid ethyl ester
Work with Ethyl 2-isothiocyanatoacetate
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 isocyanatoacetate2949-22-665 % similar
Methyl 2-isothiocyanatoacetate21055-37-861 % similar
Ethoxycarbonyl isothiocyanate16182-04-053 % similar
Ethyl N-formylglycinate3154-51-649 % similar
Ethyl azidoacetate637-81-049 % similar
Diethyl malonate105-53-348 % similar
Diethyl succinate123-25-148 % similar
Ethyl acetamidoacetate1906-82-747 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.