2,4-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 9051
• Molecular Formular: C6H3Cl3O2S
• Molecular Mass: 245.51082
• Monoisotopic Mass: 243.89193338
• SMILES: c1c(cc(c(c1)S(=O)(=O)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl3O2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H
• InChIKey: FDTPBIKNYWQLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-dichlorobenzenesulfonyl chloride
• Synonyms: 2,4-Dichlorobenzenesulfonyl chloride; 2,4-Dichlorobenzenesulfonyl chloride; 4-(Chlorosulphonyl)-1,3-dichlorobenzene; 2,4-Dichlorobenzenesulphonyl chloride 98%; 2,4-Dichloro-benzenesulfonyl chloride; 2,4-二氯苯磺酰氯

Database IDs

• CAS Number: 16271-33-3
• MDL Number: MFCD00052712
• Beilstein Number: 2806192
• PubChem SID: 24878842; 160972358
• PubChem CID: 204419

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: 20.364145 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-58°C; 50-58°C; 54-56°C; 55-58 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• RTECS: DB8927500
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• 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%; 98%
• Linear Formula: Cl2C6H3SO2Cl

DETAILS

Sigma Aldrich - 545694

Packaging
1, 5 g in glass bottle