5-bromo-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 235946
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(sc(c(c1)C)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(s1)Br)C
• InChI: InChI=1S/C6H5BrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2H,1H3,(H,8,9)
• InChIKey: HSHPZFSEXMTXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-bromo-4-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11110671
• PubChem SID: 164291856
• PubChem CID: 21899459

CALCULATED PROPERTIES

• Acid pKa: 3.3221202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.830037
• LogD (pH = 7.4): -0.42944098
• Log P: 2.9918802
• Molar Refractivity: 42.028 cm^3
• Polarizability: 16.247131 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%