1-Isothiocyanato-2-methoxyethane

C₄H₇NOSCAS 38663-85-3117.17 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₄H₇NOS
Molar mass: 117.17 g/mol
Exact mass: 117.0248 Da
Boiling point: 88.5–92 °C (at 23.5 Torr)
logP: 0.74Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H225 Highly Flammable liquid and vapor88.9% of notifiers
H301 Toxic if swallowed88.9% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation91.1% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation91.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

38663-85-3

SMILES

COCCN=C=S

InChIKey

HTSAVXAFEVUJQE-UHFFFAOYSA-N

InChI

InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3

Weigh it out

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

Names and synonyms

5 names

Ethane, 1-isothiocyanato-2-methoxy-
Isothiocyanic acid, 2-methoxyethyl ester
2-Methoxyethyl isothiocyanate
1-Isothiocyanato-2-(methyloxy)ethane
2-Isothiocyanatoethyl methyl ether

Work with 1-Isothiocyanato-2-methoxyethane

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

3-Methoxypropyl isothiocyanate17702-11-375 % similar Propyl isothiocyanate628-30-848 % similar 1,4-Diisothiocyanatobutane4430-51-748 % similar 3-Methylthiopropyl isothiocyanate505-79-345 % similar Butyl isothiocyanate592-82-544 % similar 2-(4-Morpholino)ethyl isothiocyanate63224-35-143 % similar Pentyl isothiocyanate629-12-943 % similar 2-Chloroethyl isothiocyanate6099-88-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook