5-bromo-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 99741
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)F)Cl
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C6H3BrClFO2S/c7-4-1-2-5(9)6(3-4)12(8,10)11/h1-3H
• InChIKey: LLDLTDWAHZBZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-fluorobenzenesulfonyl chloride
• Synonyms: 1-Bromo-3-(chlorosulphonyl)-4-fluorobenzene; 5-Bromo-2-fluorobenzenesulphonyl chloride 98%; 5-bromo-2-fluorobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 339370-40-0
• MDL Number: MFCD09763690
• PubChem SID: 162085991
• PubChem CID: 43555587

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: 19.317282 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-66°C; 68 - 70°C
• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%