2-Toluenesulfonyl isocyanate

C₈H₇NO₃SCAS 32324-19-9197.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₇NO₃S
Molar mass: 197.21 g/mol
Exact mass: 197.0147 Da
logP: 1.02Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin97.5% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P317, P321, P330, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

32324-19-9

SMILES

CC1=CC=CC=C1S(=O)(=O)N=C=O

InChIKey

HEBTZZBBPUFAFE-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO3S/c1-7-4-2-3-5-8(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

1 names

o-Toluenesulfonyl isocyanate

Work with 2-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

2-Chlorobenzenesulfonyl isocyanate64900-65-860 % similar Benzenesulfonyl isocyanate2845-62-755 % similar 2-(Trifluoromethoxy)benzenesulfonyl isocyanate99722-81-351 % similar Methyl toluenesulfonate28804-47-947 % similar 2-Methylbenzenesulfonyl chloride133-59-546 % similar 2-Methylphenyl isocyanate614-68-646 % similar 2-Methylbenzenesulfonamide88-19-746 % similar 2,6-Dimethylphenyl isocyanate28556-81-243 % 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 p-Toluenesulfonyl isocyanate4083-64-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook