4-bromo-2,5-dimethylfuran-3-carboxylic acid

• ChemBase ID: 256254
• Molecular Formular: C7H7BrO3
• Molecular Mass: 219.03268
• Monoisotopic Mass: 217.95785608
• SMILES: c1(c(oc(c1Br)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)oc(c1Br)C
• InChI: InChI=1S/C7H7BrO3/c1-3-5(7(9)10)6(8)4(2)11-3/h1-2H3,(H,9,10)
• InChIKey: DSUSYVCPBAFOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethylfuran-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-2,5-dimethylfuran-3-carboxylic acid
• Synonyms: 4-bromo-2,5-dimethyl-3-furoic acid

Database IDs

• MDL Number: MFCD09042550
• PubChem SID: 164312164
• PubChem CID: 16768941

CALCULATED PROPERTIES

• Acid pKa: 4.038861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46673983
• LogD (pH = 7.4): -1.1974082
• Log P: 1.9389495
• Molar Refractivity: 43.7498 cm^3
• Polarizability: 16.196516 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%