3,4-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 9063
• Molecular Formular: C6H3Cl3O2S
• Molecular Mass: 245.51082
• Monoisotopic Mass: 243.89193338
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H
• InChIKey: NYIBPWGZGSXURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-dichlorobenzenesulfonyl chloride
• Synonyms: 3,4-Dichlorobenzenesulfonyl chloride; 3,4-Dichlorobenzenesulfonyl chloride; 3,4-Dichlorobenzenesulphonyl chloride 98%; 3,4-Dichlorobenzene-1-sulfonyl chloride; 3,4-二氯苯磺酰氯

Database IDs

• CAS Number: 98-31-7
• EC Number: 202-656-5
• MDL Number: MFCD00041255
• Beilstein Number: 1956417
• PubChem SID: 24869119; 160972370
• PubChem CID: 7383

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: 20.363577 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22°C; 22°C
• Boiling Point: 158-160°C/15mm; 253 °C(lit.); 253°C; 253°C
• Flash Point: >110°C(230°F); 134.6 °F; 57 °C; 57°C
• Density: 1.572; 1.572 g/mL at 25 °C(lit.)
• Refractive Index: 1.5890; n20/D 1.589(lit.)

Safety Information

• Storage Warning: Corrosive/Store under Argon/Moisture Sensitive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 457132

Packaging
5, 25 mL in glass bottle