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

• ChemBase ID: 6546
• Molecular Formular: C6H2BrClF2O2S
• Molecular Mass: 291.4976864
• Monoisotopic Mass: 289.86154642
• SMILES: c1(c(cc(c(c1)F)S(=O)(=O)Cl)Br)F
• Canonical SMILES: Fc1cc(F)c(cc1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H2BrClF2O2S/c7-3-1-6(13(8,11)12)5(10)2-4(3)9/h1-2H
• InChIKey: GSNAPAYUOACKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2,4-difluorobenzenesulfonyl chloride
• Synonyms: 5-bromo-2,4-difluorobenzene-1-sulfonyl chloride; 5-Bromo-2,4-difluorobenzenesulfonyl chloride; 5-Bromo-1-(chlorosulphonyl)-2,4-difluorobenzene; 5-Bromo-2,4-difluorobenzenesulphonyl chloride 97%

Database IDs

• CAS Number: 287172-61-6
• MDL Number: MFCD01940424
• PubChem SID: 160969853
• PubChem CID: 2773296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9737053
• LogD (pH = 7.4): 2.9737053
• Log P: 2.9737053
• Molar Refractivity: 48.3078 cm^3
• Polarizability: 19.266819 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C; 34-36°C
• Hydrophobicity(logP): 1.319

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%