4-bromo-3-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 21952
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: c1c(c(cc(c1)S(=O)(=O)Cl)F)Br
• Canonical SMILES: Brc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrClFO2S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3H
• InChIKey: IZCXVIACMHTZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3-fluorobenzenesulfonyl chloride; 4-bromo-3-fluorobenzene-1-sulfonyl chloride
• Synonyms: 4-Bromo-3-fluorobenzene sulfonyl chloride; 4-bromo-3-fluorobenzene-1-sulfonyl chloride; 4-Bromo-3-fluorobenzenesulfonyl chloride; 4-Bromo-3-fluorobenzenesulphonyl chloride; 4-Bromo-3-fluorobenzenesulfonyl chloride; 4-溴-3-氟苯磺酰氯

Database IDs

• CAS Number: 351003-51-5
• MDL Number: MFCD03094150
• PubChem SID: 160985259; 24879767
• PubChem CID: 2778218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8310034
• LogD (pH = 7.4): 2.8310034
• Log P: 2.8310034
• Molar Refractivity: 48.0914 cm^3
• Polarizability: 19.321815 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-218°C; 217-218°C; 96-97°C/0.1mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.850; 1.850 g/mL at 25 °C(lit.)
• Refractive Index: 1.5770; 1.5795; n20/D >1.5770(lit.)
• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon; 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: 26-27-36/37/39; 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: 95%; 97%
• Linear Formula: BrC6H3(F)SO2Cl

DETAILS

Sigma Aldrich - 558710

Packaging
1 g in glass bottle