p-Toluenesulfonyl isocyanate

C₈H₇NO₃SCAS 4083-64-1197.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₇NO₃S
Molar mass: 197.21 g/mol
Exact mass: 197.0147 Da
Melting point: 188–189 °C
Boiling point: 114–116 °C (at NaN Torr)
logP: 1.02Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritationSkin corrosion/irritation
H319 Causes serious eye irritationSerious eye damage/eye irritation
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaledSensitization, respiratory
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation

Harmonised EU classification (CLP Annex VI, index 615-012-00-7), via PubChem.

Precautionary statements

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

Identifiers

CAS number

4083-64-1

SMILES

Cc1ccc(S(=O)(=O)N=C=O)cc1

InChIKey

VLJQDHDVZJXNQL-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

16 names · show all

Benzenesulfonyl isocyanate, 4-methyl-
p-Toluenesulfonic acid, anhydride with isocyanic acid
Isocyanic acid, anhydride with p-toluenesulfonic acid
4-Methylbenzenesulfonyl isocyanate
4-Toluenesulfonyl isocyanate
p-Tosyl isocyanate
p-Methylphenylsulfonyl isocyanate
4-Methylphenylsulfonyl isocyanate
Tosyl isocyanate
p-Methylbenzenesulfonyl isocyanate
Additive TI
PTSI
Toluenesulfonyl isocyanate
4-Toluolsulfonyl isocyanate
HK-additive TI
TI

Work with p-Toluenesulfonyl 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

Benzenesulfonyl isocyanate2845-62-763 % similar 4-Chlorobenzenesulfonyl isocyanate5769-15-363 % similar Tosyl azide941-55-951 % similar 4-Methylphenyl isocyanate622-58-247 % similar Methyl p-tolyl sulfone3185-99-744 % similar p-Tolyl methyl sulfone59203-01-944 % similar Ethynyl p-tolyl sulfone13894-21-843 % similar 4-Methylbenzenesulfonyl cyanide19158-51-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide15448-99-4 2-Toluenesulfonyl isocyanate32324-19-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook