4-(Methylsulfonyl)benzonitrile

HCID 519981

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Basic information

CAS: 22821-76-7
Standard SMILES: CS(=O)(=O)c1ccc(C#N)cc1
InChIKey: FARXIDYHJAANGP-UHFFFAOYSA-N
Molecular formula: C8H7NO2S
Average molar mass: 181.21 g/mol
Monoisotopic mass: 181.01974946

Overview

4-(Methylsulfonyl)benzonitrile is a sulfonic acid derivative.

Names & identifiers

Preferred name: 4-(Methylsulfonyl)benzonitrile
IUPAC: 4-methylsulfonylbenzonitrile
English name: 4-(Methylsulfonyl)benzonitrile
Molecular formula: C8H7NO2S
Molecular weight: 181.21

Names & synonyms

4-(Methylsulfonyl)benzonitrile22821-76-7Benzonitrile, 4-(methylsulfonyl)-p-MethanesulfonylbenzonitrileDTXSID80334214Benzonitrile, p-(methylsulfonyl)-4-(CH3SO2)-C6H4-CNRefChem:97499DTXCID90285304674-181-5FARXIDYHJAANGP-UHFFFAOYSA-N4-methylsulfonylbenzonitrile

Show more names

BUTTPARK 121\04-70p-Cyanophenyl methyl sulfoneMethyl p-cyanophenyl sulfone4-Cyanophenyl methyl sulphone4-METHYLSULPHONYL BENZONITRILE

4-Methanesulfonyl-benzonitrile4-methanesulfonylbenzonitrileMFCD002164894-methylsulonylbenzonitrile4-methylsulphonylbenzonitrileSY0033574-(methylsulfonyl)benzenecarbonitrileAMY3011

Database identifiers

CAS: 22821-76-7
PubChem CID: 519981
DTXSID: DTXSID80334214
ChEBI: CHEBI:194962
EC Number: 674-181-5
Nikkaji: J973.290J

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 66.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 285

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 137 · 137-142 °C
Boiling point: 385.8 · 385.8±34.0 °C(Predicted)
Density: 1.3055 · 1.3055 (rough estimate)
refractive index: 1.565 · 1.5650 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
color: White to orange to brown
InChI: 1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKey: FARXIDYHJAANGP-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1ccc(cc1)C#N
CAS DataBase Reference: 22821 · 22821-76-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-22
Safety Statements: 24 · 24/25
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 29214200 · 29214200
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.