7-bromo-2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 263111
• Molecular Formular: C8H5BrO4
• Molecular Mass: 245.0269
• Monoisotopic Mass: 243.93712064
• SMILES: c12c(cc(C(=O)O)cc1Br)OCO2
• Canonical SMILES: OC(=O)c1cc(Br)c2c(c1)OCO2
• InChI: InChI=1S/C8H5BrO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
• InChIKey: HLQBEIBAXJNCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 7-bromo-2H-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 7-bromo-2H-1,3-benzodioxole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06496489
• PubChem SID: 164319021
• PubChem CID: 4739141

CALCULATED PROPERTIES

• Acid pKa: 3.9635768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4783337
• LogD (pH = 7.4): -1.1567726
• Log P: 2.0228148
• Molar Refractivity: 46.7039 cm^3
• Polarizability: 18.2638 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.853

Product Information

• Purity: 95%