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

• ChemBase ID: 275305
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Br)C)Cl
• Canonical SMILES: Cc1cc(c(cc1Br)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3
• InChIKey: NTZAPNSSTHUFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2,5-dimethylbenzenesulfonyl chloride
• Synonyms: 4-bromo-2,5-dimethylbenzene-1-sulfonyl chloride; 4-bromo-2,5-dimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 14207-30-8
• MDL Number: MFCD14702910
• PubChem SID: 164331215
• PubChem CID: 50876027

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: 22.868662 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%