2-bromo-5-methylthiophene-3-carboxylic acid

• ChemBase ID: 237992
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(c(sc(c1)C)Br)C(=O)O
• Canonical SMILES: Cc1sc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H5BrO2S/c1-3-2-4(6(8)9)5(7)10-3/h2H,1H3,(H,8,9)
• InChIKey: DZMYKWBJZZTINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-methylthiophene-3-carboxylic acid
• Synonyms: 2-bromo-5-methylthiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD11109385
• PubChem SID: 164293902
• PubChem CID: 11117589

CALCULATED PROPERTIES

• Acid pKa: 3.4586275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9604678
• LogD (pH = 7.4): -0.39545357
• Log P: 2.9918802
• Molar Refractivity: 42.259 cm^3
• Polarizability: 16.247648 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%