7-bromo-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

• ChemBase ID: 265952
• Molecular Formular: C8H6BrClO4S
• Molecular Mass: 313.55284
• Monoisotopic Mass: 311.88586935
• SMILES: S(=O)(=O)(c1cc2c(cc1Br)OCCO2)Cl
• Canonical SMILES: Brc1cc2OCCOc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H6BrClO4S/c9-5-3-6-7(14-2-1-13-6)4-8(5)15(10,11)12/h3-4H,1-2H2
• InChIKey: JIWVNVJZJUBFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
• IUPAC Traditional name: 7-bromo-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
• Synonyms: 7-bromo-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD09741409
• PubChem SID: 164321862
• PubChem CID: 16794584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.201434
• LogD (pH = 7.4): 2.201434
• Log P: 2.201434
• Molar Refractivity: 58.8324 cm^3
• Polarizability: 23.866138 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%