2,3-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 9062
• Molecular Formular: C6H3Cl3O2S
• Molecular Mass: 245.51082
• Monoisotopic Mass: 243.89193338
• SMILES: c1cc(c(c(c1)S(=O)(=O)Cl)Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl3O2S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H
• InChIKey: PQODWTNHDKDHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,3-dichlorobenzenesulfonyl chloride
• Synonyms: 2,3-Dichlorobenzenesulfonyl chloride; 2,3-Dichlorobenzenesulfonyl chloride; 2,3-dichlorobenzene-1-sulfonyl chloride; 2,3-Dichlorobenzenesulphonyl chloride 97%; 2,3-二氯苯磺酰氯

Database IDs

• CAS Number: 82417-45-6
• MDL Number: MFCD00051844
• Beilstein Number: 7703966
• PubChem SID: 24878740; 160972369
• PubChem CID: 2734222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.127638
• LogD (pH = 7.4): 3.127638
• Log P: 3.127638
• Molar Refractivity: 49.8618 cm^3
• Polarizability: 20.383965 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62°C; 60-64 °C(lit.); 61-63°C
• Boiling Point: 131-133°C/1mm; 140-142°C/2mm
• Flash Point: 48.2 °F; 9 °C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2925; UN3261
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 3; II
• Risk Statements: 11-34; 34
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H314; H314-H318
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• 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 2925 4.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl2C6H3SO2Cl

DETAILS

Sigma Aldrich - 546917

Packaging
5, 25 g in glass bottle