4-bromo-2,6-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 89042
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: S(=O)(=O)(c1c(cc(cc1C)Br)C)Cl
• Canonical SMILES: Cc1cc(Br)cc(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H8BrClO2S/c1-5-3-7(9)4-6(2)8(5)13(10,11)12/h3-4H,1-2H3
• InChIKey: VTPRHRFUFYYYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2,6-dimethylbenzenesulfonyl chloride
• Synonyms: 4-Bromo-2,6-dimethylbenzenesulphonyl chloride; 4-bromo-2,6-dimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD03094653
• PubChem SID: 162075928
• PubChem CID: 2737468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7151442
• LogD (pH = 7.4): 3.7151442
• Log P: 3.7151442
• Molar Refractivity: 57.9574 cm^3
• Polarizability: 22.869247 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.031

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%