5-phenylthiophene-2-carboxylic acid

• ChemBase ID: 41553
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: s1c(ccc1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: QGMFBCDNJUZQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-phenylthiophene-2-carboxylic acid
• Synonyms: 2-Carboxy-5-phenylthiophene; 5-Phenylthiophene-2-carboxylic acid; 5-Phenyl-2-thiophenecarboxylic acid

Database IDs

• CAS Number: 19163-24-7
• MDL Number: MFCD01313432
• PubChem SID: 162046316
• PubChem CID: 736494

CALCULATED PROPERTIES

• Acid pKa: 3.3489401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0513264
• LogD (pH = 7.4): -0.22762412
• Log P: 3.1876416
• Molar Refractivity: 55.1244 cm^3
• Polarizability: 22.276373 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 187 °C; 184-187°C
• Hydrophobicity(logP): 3.747

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%