Methyl 2-isothiocyanatoacetate
Properties
- Molecular formula
- C4H5NO2S
- Molar mass
- 131.15 g/mol
- Exact mass
- 131.0041 Da
- logP
- 0.26Crippen estimate
- Polar surface area
- 38.7 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
- H331 Toxic if inhaled83.3% of notifiers
- H332 Harmful if inhaled16.7% of notifiers
Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
21055-37-8SMILES
COC(=O)CN=C=SInChIKey
GOWGDPFDGIPFIK-UHFFFAOYSA-NInChI
InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Work with Methyl 2-isothiocyanatoacetate
Similar compounds
Ethyl 2-isothiocyanatoacetate24066-82-861 % similar
Methyl 2-azidoacetate1816-92-845 % similar
Dimethyl succinate106-65-044 % similar
Dimethyl malonate108-59-844 % similar
Dimethyl glutarate1119-40-043 % similar
Methyl propionate554-12-141 % similar
Dimethyladipate627-93-041 % similar
Methyl cyanoacetate105-34-041 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.