6,7-dibromo-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 271920
• Molecular Formular: C9H6Br2O4
• Molecular Mass: 337.94954
• Monoisotopic Mass: 335.86328267
• SMILES: c1(c2c(cc(c1Br)Br)OCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1c2OCCOc2cc(c1Br)Br
• InChI: InChI=1S/C9H6Br2O4/c10-4-3-5-8(15-2-1-14-5)6(7(4)11)9(12)13/h3H,1-2H2,(H,12,13)
• InChIKey: YAQJEXMCCBHATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dibromo-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 6,7-dibromo-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 6,7-dibromo-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09264171
• PubChem SID: 164327830
• PubChem CID: 23366988

CALCULATED PROPERTIES

• Acid pKa: 2.4876945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21599351
• LogD (pH = 7.4): -0.8303825
• Log P: 2.6814666
• Molar Refractivity: 59.5172 cm^3
• Polarizability: 23.199303 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%