4-Methylbenzenesulfonyl cyanide

C₈H₇NO₂SCAS 19158-51-1181.21 g/mol

Open in Covalent MOL file

Nitrile Sulfone

Properties

Molecular formula: C₈H₇NO₂S
Molar mass: 181.21 g/mol
Exact mass: 181.0197 Da
Melting point: 46–48 °C
logP: 1.25Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage95.5% of notifiers
H332 Harmful if inhaled100% of notifiers

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

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P405, P501

Identifiers

CAS number

19158-51-1

SMILES

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

InChIKey

JONIMGVUGJVFQD-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzenesulfonyl cyanide, 4-methyl-
p-Toluenesulfonyl cyanide
Tosyl cyanide
p-Tolylsulfonyl cyanide
4-Toluenesulfonyl cyanide
(4-Methylphenyl)sulfonylformonitrile
p-Toluenesulphonyl cyanide

Work with 4-Methylbenzenesulfonyl cyanide

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

Ethynyl p-tolyl sulfone13894-21-860 % similar p-Toluenesulfonic acid104-15-450 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-950 % similar P-Toluenesulfonamide70-55-350 % similar Methyl p-tolyl sulfone3185-99-747 % similar p-Tolyl methyl sulfone59203-01-947 % similar Aminomalononitrile p-toluenesulphonate5098-14-646 % similar p-Toluenesulfonic acid monohydrate6192-52-545 % similar

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

Same formula

4-(Methylsulfonyl)benzonitrile22821-76-7 6-Methoxy-2(3H)-benzothiazolone40925-65-3 (Phenylsulfonyl)acetonitrile7605-28-9

Elsewhere

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