3-bromo-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 180567
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: c1(c(c(ccc1)Br)C)S(=O)(=O)Cl
• Canonical SMILES: Brc1cccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3
• InChIKey: LJQINJOCKBNGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-2-methylbenzenesulfonyl chloride
• Synonyms: 3-Bromo-2-methylbenzenesulfonyl chloride; 3-bromo-2-methylbenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 886501-61-7
• MDL Number: MFCD07782194
• PubChem SID: 164236477
• PubChem CID: 44631001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2017229
• LogD (pH = 7.4): 3.2017229
• Log P: 3.2017229
• Molar Refractivity: 52.9162 cm^3
• Polarizability: 21.139338 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%; 95+%