5-chloro-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 19138
• Molecular Formular: C6H3Cl2FO2S
• Molecular Mass: 229.0562232
• Monoisotopic Mass: 227.92148392
• SMILES: c1(ccc(c(c1)S(=O)(=O)Cl)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C6H3Cl2FO2S/c7-4-1-2-5(9)6(3-4)12(8,10)11/h1-3H
• InChIKey: OZKAHSNNKADHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-fluorobenzenesulfonyl chloride
• Synonyms: 5-Chloro-2-fluorobenzenesulfonyl chloride; 5-Chloro-2-fluorobenzenesulfonyl chloride; 5-Chloro-2-fluorobenzenesulphonyl chloride; 5-氯-2-氟苯磺酰氯

Database IDs

• CAS Number: 351003-49-1
• EC Number: 000-000-0
• MDL Number: MFCD03094221
• PubChem SID: 24879766; 160982445
• PubChem CID: 2778273

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: 18.195835 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C(lit.); 41-44°C; 41-44°C
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 1.026

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 34
• Safety Statements: 20-26-36/37/39-45; 22-26-36/37/39-45
• 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
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(F)SO2Cl

DETAILS

Sigma Aldrich - 558680

Packaging
1 g in glass bottle