1,4-Diisothiocyanatobutane

C₆H₈N₂S₂CAS 4430-51-7172.26 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₆H₈N₂S₂
Molar mass: 172.26 g/mol
Exact mass: 172.0129 Da
Density: 1.2107 g/mL (at 21.5 °C)
Boiling point: 170 °C (at 11 Torr)
logP: 1.97Crippen estimate
Polar surface area: 24.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H314 Causes severe skin burns and eye damage11.1% of notifiers
H318 Causes serious eye damage88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers

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

Precautionary statements

P260, P261, P264, P264+P265, 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, P405, P501

Identifiers

CAS number

4430-51-7

SMILES

S=C=NCCCCN=C=S

InChIKey

RRSISCMPUAGVJN-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2

Weigh it out

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

Names and synonyms

4 names

Butane, 1,4-diisothiocyanato-
Isothiocyanic acid, tetramethylene ester
Tetramethylene diisothiocyanate
1,4-Butane diisothiocyanate

Work with 1,4-Diisothiocyanatobutane

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

Pentyl isothiocyanate629-12-970 % similar Dodecyl isothiocyanate1072-32-867 % similar 1-Isothiocyanatooctadecane2877-26-167 % similar Tetradecyl isothiocyanate3224-48-467 % similar Hexyl isothiocyanate4404-45-967 % similar Heptyl isothiocyanate4426-83-967 % similar 1-Isothiocyanatooctane4430-45-967 % similar 3-Bromopropyl isothiocyanate2799-73-765 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook