5-bromo-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 90593
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)C)Cl
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H6BrClO2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3
• InChIKey: OYSAFEFFWRNQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-methylbenzenesulfonyl chloride
• Synonyms: 4-Bromo-2-(chlorosulphonyl)toluene; 5-Bromo-2-methylbenzenesulphonyl chloride; 5-Bromo-2-methylbenzene-1-sulfonyl chloride; 5-bromo-2-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 69321-56-8
• MDL Number: MFCD06655596
• PubChem SID: 162077386
• PubChem CID: 4962163

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: 21.138048 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 29°C; 33-35°C
• Hydrophobicity(logP): 1.532

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%; 95+%; 97%