3-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 7942
• Molecular Formular: C6H4Cl2O2S
• Molecular Mass: 211.06576
• Monoisotopic Mass: 209.93090573
• SMILES: S(=O)(=O)(c1cc(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H
• InChIKey: OINWZUJVEXUHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chlorobenzenesulfonyl chloride
• Synonyms: 3-Chlorobenzenesulfonyl chloride; 3-chlorobenzene-1-sulfonyl chloride; 3-Chlorobenzenesulfonyl chloride; 3-Chlorobenzenesulphonyl chloride 98%; 3-氯苯磺酰氯

Database IDs

• CAS Number: 2888-06-4
• EC Number: 220-753-0
• MDL Number: MFCD00051697
• Beilstein Number: 2937139
• PubChem SID: 160971249; 24878744
• PubChem CID: 17909

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: 18.358246 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21°C; ca 21°C; ca 21°C
• Boiling Point: 102-104 °C/1 mmHg(lit.); 102-104°C/1mm; 102-104°C/1mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.499; 1.499 g/mL at 25 °C(lit.)
• Refractive Index: 1.5690; n20/D 1.568(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• RTECS: DB8925500
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 2
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H4SO2Cl

DETAILS

Sigma Aldrich - 546968

Packaging
5, 25 g in glass bottle