Ethoxycarbonyl isothiocyanate

C₄H₅NO₂SCAS 16182-04-0131.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₅NO₂S
Molar mass: 131.15 g/mol
Exact mass: 131.0041 Da
Boiling point: 56 °C (at 18 Torr)
logP: 1.25Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation90.2% of notifiers
H317 May cause an allergic skin reaction84.3% of notifiers
H319 Causes serious eye irritation90.2% of notifiers
H331 Toxic if inhaled88.2% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled90.2% of notifiers
H335 May cause respiratory irritation88.2% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

16182-04-0

SMILES

CCOC(=O)N=C=S

InChIKey

BDTDECDAHYOJRO-UHFFFAOYSA-N

InChI

InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3

Weigh it out

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

Names and synonyms

11 names

Carbon(isothiocyanatidic) acid, ethyl ester
Carbonic acid, monoanhydride with isothiocyanic acid, ethyl ester
Carbonic acid, ethyl ester, anhydride with isothiocyanic acid
Ethyl isothiocyanatoformate
Carbethoxyisothiocyanate
Carbonic acid ethyl ester isothiocyanate
Ethoxycarbonyl mustard oil
NSC 158480
Ethyl isothiocyanatocarbonate
Ethyl carbonisothiocyanatidate
O-Ethyl carbonisothiocyanatidate

Work with Ethoxycarbonyl isothiocyanate

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

Diethyl azodicarboxylate1972-28-758 % similar Ethyl 2-isothiocyanatoacetate24066-82-853 % similar Ethyl 4-isothiocyanatobenzoate1205-06-744 % similar N-Cyanoacetylethylcarbamate6629-04-542 % similar 2-Ethoxycarbonylphenyl isothiocyanate99960-09-541 % similar Diethyl acetylenedicarboxylate762-21-041 % similar Diethyl carbonate105-58-841 % similar Diethyl oxalate95-92-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methyl-1,3-thiazolidine-2,4-dione16312-21-3 Methyl 2-isothiocyanatoacetate21055-37-8 4H-1,4-Thiazine 1,1-dioxide40263-61-4 2-[(Cyanomethyl)sulfanyl]acetic acid55817-29-3

Elsewhere

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