Bitoscanate

C₈H₄N₂S₂CAS 4044-65-9192.25 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₈H₄N₂S₂
Molar mass: 192.25 g/mol
Exact mass: 191.9816 Da
Melting point: 132 °C
Water solubility: practically insoluble
logP: 3.16Crippen estimate
Polar surface area: 24.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage11.4% of notifiers
H315 Causes skin irritation88.6% of notifiers
H319 Causes serious eye irritation88.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.7% of notifiers
H335 May cause respiratory irritation88.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

4044-65-9

SMILES

S=C=Nc1ccc(N=C=S)cc1

InChIKey

OMWQUXGVXQELIX-UHFFFAOYSA-N

InChI

InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

Weigh it out

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

Names and synonyms

11 names

Benzene, 1,4-diisothiocyanato-
Isothiocyanic acid, p-phenylene ester
1,4-Diisothiocyanatobenzene
WM 842
Jonit
Phenylene-1,4-diisothiocyanate
p-Phenylene diisothiocyanate
p-Phenylene bisisothiocyanate
Bitoscanat
PDITC
1,4-Phenylenediisothiocyanate

Work with Bitoscanate

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

Phenyl isothiocyanate103-72-074 % similar 4-Isothiocyanatobenzenamine15191-25-071 % similar 4-Fluorophenyl isothiocyanate1544-68-971 % similar 4-Bromophenyl isothiocyanate1985-12-271 % similar 4-Iodophenylisothiocyanate2059-76-971 % similar 4-Chlorophenyl isothiocyanate2131-55-771 % similar p-Tolyl isothiocyanate622-59-371 % similar 4-Cyanophenyl isothiocyanate2719-32-665 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia