3-chloro-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 97255
• Molecular Formular: C6H3Cl2FO2S
• Molecular Mass: 229.0562232
• Monoisotopic Mass: 227.92148392
• SMILES: S(=O)(=O)(c1c(c(ccc1)Cl)F)Cl
• Canonical SMILES: Clc1cccc(c1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl2FO2S/c7-4-2-1-3-5(6(4)9)12(8,10)11/h1-3H
• InChIKey: LIRQNYQIFFLGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-2-fluorobenzenesulfonyl chloride
• Synonyms: 3-Chloro-2-fluorobenzenesulfonyl chloride; 3-chloro-2-fluorobenzenesulfonyl chloride; 3-Chloro-2-fluorobenzenesulphonyl chloride; 3-氯-2-氟苯磺酰氯

Database IDs

• CAS Number: 351003-48-0
• EC Number: 000-000-0
• MDL Number: MFCD03094234
• PubChem SID: 24879765; 162083866
• PubChem CID: 2778321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6662955
• LogD (pH = 7.4): 2.6662955
• Log P: 2.6662955
• Molar Refractivity: 45.2734 cm^3
• Polarizability: 18.223024 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.584; 1.584 g/mL at 25 °C(lit.)
• Refractive Index: 1.554; 1.5540; n20/D 1.5540(lit.)
• Hydrophobicity(logP): 1.026

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 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: 95%; 97%
• Linear Formula: ClC6H3(F)SO2Cl

DETAILS

Sigma Aldrich - 558672

Packaging
1 g in glass bottle