2-bromo-6-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 93685
• Molecular Formular: C6H3BrClFO2S
• Molecular Mass: 273.5072232
• Monoisotopic Mass: 271.87096824
• SMILES: Brc1c(c(ccc1)F)S(=O)(=O)Cl
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H3BrClFO2S/c7-4-2-1-3-5(9)6(4)12(8,10)11/h1-3H
• InChIKey: XTODIZFNGWAEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-6-fluorobenzenesulfonyl chloride
• Synonyms: 1-Bromo-2-(chlorosulphonyl)-3-fluorobenzene; 2-Bromo-6-fluorobenzenesulphonyl chloride; 2-bromo-6-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD07368673
• PubChem SID: 162080370
• PubChem CID: 2783125

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: 19.322142 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29.3-29.8°C
• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%