4-bromo-3-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 90268
• Molecular Formular: C6H3BrCl2O2S
• Molecular Mass: 289.96182
• Monoisotopic Mass: 287.8414177
• SMILES: S(=O)(=O)(c1cc(c(cc1)Br)Cl)Cl
• Canonical SMILES: Brc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrCl2O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H
• InChIKey: FSNCFUWFJZQPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3-chlorobenzenesulfonyl chloride
• Synonyms: 4-bromo-3-chlorobenzene-1-sulfonyl chloride; 4-Bromo-3-chlorobenzenesulphonyl chloride

Database IDs

• CAS Number: 874801-46-4
• MDL Number: MFCD04973905
• PubChem SID: 162077100
• PubChem CID: 2756864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2923462
• LogD (pH = 7.4): 3.2923462
• Log P: 3.2923462
• Molar Refractivity: 52.6798 cm^3
• Polarizability: 21.426981 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.606

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%