3,5-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 9054
• Molecular Formular: C6H3Cl3O2S
• Molecular Mass: 245.51082
• Monoisotopic Mass: 243.89193338
• SMILES: c1(cc(cc(c1)S(=O)(=O)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl3O2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H
• InChIKey: RJSQINMKOSOUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dichlorobenzenesulfonyl chloride
• Synonyms: 3,5-Dichlorobenzenesulfonyl chloride; 3,5-dichlorobenzene-1-sulfonyl chloride; 3,5-Dichlorobenzenesulfonyl chloride; 3,5-Dichlorobenzenesulphonyl chloride; 3,5-二氯苯磺酰氯

Database IDs

• CAS Number: 705-21-5
• MDL Number: MFCD00051698
• Beilstein Number: 1528657
• PubChem SID: 160972361; 24878742
• PubChem CID: 522388

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: 20.335777 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C; 30-33°C; 32-35 °C(lit.)
• Boiling Point: 158-160°C/15mm; 85-86°C/0.5mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 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 1759 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: Cl2C6H3SO2Cl

DETAILS

Sigma Aldrich - 546933

Packaging
5, 25 g in glass bottle