p-Cyanobenzenesulphonamide

C₇H₆N₂O₂SCAS 3119-02-6182.20 g/mol

Open in Covalent MOL file

Nitrile Sulfonamide

Properties

Molecular formula: C₇H₆N₂O₂S
Molar mass: 182.20 g/mol
Exact mass: 182.0150 Da
Melting point: 165–166 °C
logP: 0.21Crippen estimate
Polar surface area: 84.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H331 Toxic if inhaled14.3% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3119-02-6

SMILES

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

InChIKey

UZECCNDOASGYNH-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)

Weigh it out

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

Names and synonyms

7 names

4-Cyanobenzenesulfonamide
Benzenesulfonamide, 4-cyano-
Benzenesulfonamide, p-cyano-
p-Cyanobenzenesulfonamide
4-(Aminosulfonyl)benzonitrile
NSC 77086
4-Cyanophenylsulfonamide

Work with p-Cyanobenzenesulphonamide

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

Benzenesulfonamide98-10-256 % similar 4-(Methylsulfonyl)benzonitrile22821-76-755 % similar Sulfanilamide63-74-152 % similar 4-Hydroxybenzenesulfonamide1576-43-850 % similar 4-(Trifluoromethylsulphonyl)benzonitrile312-21-050 % similar 4-Fluorobenzenesulfonamide402-46-050 % similar 1,4-Dicyanobenzene623-26-750 % similar P-Toluenesulfonamide70-55-350 % similar

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

Same formula

2-Pyridinesulfonylacetonitrile170449-34-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook