Methyl cyanoformate
Properties
- Molecular formula
- C3H3NO2
- Molar mass
- 85.06 g/mol
- Exact mass
- 85.0164 Da
- Density
- 1.0719 g/mL (at 20 °C)
- Melting point
- 185–186 °C
- Boiling point
- 96–97 °C
- logP
- -0.32Crippen estimate
- Polar surface area
- 50.1 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 0
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H300 Fatal if swallowed100% of notifiers
- H310 Fatal in contact with skin100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H330 Fatal if inhaled100% of notifiers
Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
17640-15-2SMILES
COC(=O)C#NInChIKey
OBWFJXLKRAFEDI-UHFFFAOYSA-NInChI
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Carbonocyanidic acid, methyl ester
- Formic acid, cyano-, methyl ester
- Methyl carbonocyanidate
- Mander's reagent
- Cyanoformic acid methyl ester
- [(Cyanocarbonyl)oxy]methane
- 2-Methoxy-2-oxoacetonitrile
Work with Methyl cyanoformate
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
Dimethyl acetylenedicarboxylate762-42-557 % similar
Ethyl cyanoformate623-49-450 % similar
Methyl propiolate922-67-850 % similar
Methyl 2-butynoate23326-27-448 % similar
Phenylpropynoic acid methyl ester4891-38-742 % similar
Methyl 4-hydroxybut-2-ynoate31555-05-241 % similar
Methyl cyanoacetate105-34-039 % similar
Methyl 3-cyanopropanoate4107-62-437 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds