4-(Methylthio)phenyl isocyanate

C₈H₇NOSCAS 1632-84-4165.21 g/mol

Open in Covalent MOL file

Isocyanate Sulfide

Properties

Molecular formula: C₈H₇NOS
Molar mass: 165.21 g/mol
Exact mass: 165.0248 Da
Boiling point: 117–118 °C (at 8 Torr)
logP: 2.38Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin91.1% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H332 Harmful if inhaled91.1% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 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+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1632-84-4

SMILES

CSc1ccc(N=C=O)cc1

InChIKey

QNKQBDZVEKZFBN-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzene, 1-isocyanato-4-(methylthio)-
Isocyanic acid, p-(methylthio)phenyl ester
Sulfide, p-isocyanatophenyl methyl
1-Isocyanato-4-(methylthio)benzene
p-(Methylthio)phenyl isocyanate
(4-Methylsulfanylphenyl)isocyanate
1-Isocyanato-4-methylsulfanylbenzene

Work with 4-(Methylthio)phenyl isocyanate

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

p-Phenylene diisocyanate104-49-463 % similar 4-Methylphenyl isocyanate622-58-255 % similar 1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene24032-84-655 % similar 4-Chlorophenyl isocyanate104-12-152 % similar Methylene diphenyl diisocyanate101-68-850 % similar Phenyl isocyanate103-71-950 % similar 4-Fluorophenyl isocyanate1195-45-550 % similar 4,4′,4′′-Triphenylmethane triisocyanate2422-91-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxyphenyl isothiocyanate2284-20-0 2-Mercapto-5-methylbenzoxazole22876-22-8 2-Methyl-1,2-benzothiazol-3(2H)-one2527-66-4 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 2-Methoxyphenyl isothiocyanate3288-04-8 (1,3-Benzothiazol-2-yl)methanol37859-42-0

Elsewhere

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