4-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 89030
• Molecular Formular: C6H4Cl2O2S
• Molecular Mass: 211.06576
• Monoisotopic Mass: 209.93090573
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4Cl2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
• InChIKey: ZLYBFBAHAQEEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chlorobenzenesulfonyl chloride
• Synonyms: 4-Chlorobenzenesulfonyl chloride; 4-Chlorobenzenesulphonyl chloride 99%; 4-Chlorobenzenesulfonyl chloride; 4-chlorobenzene-1-sulfonyl chloride; 4-氯苯磺酰氯

Database IDs

• CAS Number: 98-60-2
• EC Number: 202-685-3
• MDL Number: MFCD00007439
• Beilstein Number: 511583
• PubChem SID: 162075916; 24854131; 24848117
• PubChem CID: 7398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5235934
• LogD (pH = 7.4): 2.5235934
• Log P: 2.5235934
• Molar Refractivity: 45.057 cm^3
• Polarizability: 18.362423 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-54°C; 50 - 52°C; 50-52 °C; 50-52 °C(lit.); 50-52°C
• Boiling Point: 141 °C/15 mmHg(lit.); 141°C/15mm; 141°C/15mm
• Flash Point: 107°C(224°F); 108 °C; 108°C; 226.4 °F
• Hydrophobicity(logP): 0.883

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: DB8925000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 26-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H303
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-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 2

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum; technical grade
• Linear Formula: ClC6H4SO2Cl

DETAILS

Sigma Aldrich - 133698

Packaging
5, 100, 500 g in glass bottle