2-bromo-4,6-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 21403
• Molecular Formular: C6H2BrClF2O2S
• Molecular Mass: 291.4976864
• Monoisotopic Mass: 289.86154642
• SMILES: c1c(cc(c(c1F)S(=O)(=O)Cl)Br)F
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2BrClF2O2S/c7-4-1-3(9)2-5(10)6(4)13(8,11)12/h1-2H
• InChIKey: LBDIILUAEZRJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4,6-difluorobenzenesulfonyl chloride
• Synonyms: 2-Bromo-4,6-difluorobenzenesulphonyl chloride; 2-Bromo-4,6-difluorobenzenesulfonyl chloride; 2-Bromo-4,6-difluorobenzenesulfonyl chloride; 2-bromo-4,6-difluorobenzene-1-sulfonyl chloride; 2-溴-4,6-二氟苯磺酰氯

Database IDs

• CAS Number: 351003-42-4
• MDL Number: MFCD03094561
• PubChem SID: 160984710; 24879504
• PubChem CID: 2778863

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.9737053
• Log P: 2.9737053
• Molar Refractivity: 48.3078 cm^3
• Polarizability: 19.265589 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9737053

PROPERTIES

Physical Property

• Melting Point: 41-44°C
• Boiling Point: 265-267°C; 265-267°C; 266 °F(lit.)
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.93; 1.930; 1.930 g/mL at 25 °C(lit.)
• Refractive Index: 1.566; 1.5660; n20/D >1.566(lit.)
• Hydrophobicity(logP): 1.319

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, 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: 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: 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 3265 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6F2H2SO2Cl

DETAILS

Sigma Aldrich - 555924

Packaging
1, 5 g in glass bottle