5-(4-bromophenyl)-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 122185
• Molecular Formular: C12H9BrO2S
• Molecular Mass: 297.16766
• Monoisotopic Mass: 295.95066253
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C12H9BrO2S/c1-7-6-10(12(14)15)16-11(7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
• InChIKey: RSHQDMVKFFPVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-(4-bromophenyl)-4-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD01830265
• PubChem SID: 162216538
• PubChem CID: 7009673

CALCULATED PROPERTIES

• Acid pKa: 3.3478968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3325064
• LogD (pH = 7.4): 1.0543089
• Log P: 4.4698157
• Molar Refractivity: 67.7884 cm^3
• Polarizability: 26.801231 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.817

Product Information

• Purity: 95%