8-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

• ChemBase ID: 266725
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: c12c(cc(C(=O)O)cc1Br)OCCO2
• Canonical SMILES: OC(=O)c1cc2OCCOc2c(c1)Br
• InChI: InChI=1S/C9H7BrO4/c10-6-3-5(9(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2,(H,11,12)
• InChIKey: XITHRQNLVXVDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 8-bromo-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11103515
• PubChem SID: 164322635
• PubChem CID: 43143916

CALCULATED PROPERTIES

• Acid pKa: 4.000448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40366265
• LogD (pH = 7.4): -1.2460989
• Log P: 1.9127139
• Molar Refractivity: 51.8944 cm^3
• Polarizability: 20.051836 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%