4-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 10356
• Molecular Formular: C7H4ClNO2S
• Molecular Mass: 201.63016
• Monoisotopic Mass: 200.96512705
• SMILES: c1cc(ccc1S(=O)(=O)Cl)C#N
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-6(5-9)2-4-7/h1-4H
• InChIKey: DBMFYTQPPBBKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyanobenzenesulfonyl chloride
• Synonyms: 4-(Chlorosulphonyl)benzonitrile; 4-Cyanobenzenesulphonyl chloride; 4-Cyano benzenesulfonyl Chloride; 4-Cyanobenzenesulfonyl chloride; 4-Cyanobenzenesulfonyl chloride; 4-cyanobenzene-1-sulfonyl chloride; 4-氰基苯磺酰氯

Database IDs

• CAS Number: 49584-26-1
• EC Number: 000-000-0
• MDL Number: MFCD00052337
• Beilstein Number: 777939
• PubChem SID: 160973663; 24882929
• PubChem CID: 39497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.775645
• LogD (pH = 7.4): 1.775645
• Log P: 1.775645
• Molar Refractivity: 45.9738 cm^3
• Polarizability: 18.26653 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C; 107-110°C; 107-111 °C(lit.); 108-110°C; 109-111°C
• Hydrophobicity(logP): -0.397

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34; 34-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317; H314-H318-H302
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: NCC6H4SO2Cl

DETAILS

Sigma Aldrich - 638331

Packaging
1, 5 g in glass bottle