2-chloro-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 7463
• Molecular Formular: C6H3Cl2FO2S
• Molecular Mass: 229.0562232
• Monoisotopic Mass: 227.92148392
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl2FO2S/c7-5-3-4(9)1-2-6(5)12(8,10)11/h1-3H
• InChIKey: FCFPJKHVCHKCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-fluorobenzenesulfonyl chloride
• Synonyms: 2-Chloro-4-fluorobenzenesulfonyl chloride; 2-Chloro-4-fluorobenzenesulphonyl chloride 97%; 2-Chloro-4-fluorobenzenesulfonyl chloride; 2-chloro-4-fluorobenzene-1-sulfonyl chloride; 2-氯-4-氟苯磺酰氯

Database IDs

• CAS Number: 85958-57-2
• MDL Number: MFCD00052957
• Beilstein Number: 5520034
• PubChem SID: 160970770; 24882989
• PubChem CID: 522846

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: 18.225077 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31 °C; 28-31°C; 28-31°C; 29 - 31°C
• Boiling Point: 108-110°C/0.1mm; 243-244 °C(lit.); 243-244°C; 243-244°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.569 g/mL at 25 °C(lit.); 1.57
• Refractive Index: 1.555; 1.5550; n20/D 1.5550(lit.)
• Hydrophobicity(logP): 1.026

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45; 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 3261 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2FO2S

DETAILS

Sigma Aldrich - 638919

Packaging
1, 5 g in glass bottle