5-methyl-4-phenylthiophene-3-carboxylic acid

• ChemBase ID: 18547
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1scc(c1c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H10O2S/c1-8-11(9-5-3-2-4-6-9)10(7-15-8)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: GIGSDQGBKJYLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-phenylthiophene-3-carboxylic acid
• Synonyms: 5-methyl-4-phenylthiophene-3-carboxylic acid; 5-Methyl-4-phenyl-thiophene-3-carboxylic acid

Database IDs

• CAS Number: 557792-56-0
• MDL Number: MFCD03419883
• PubChem SID: 160981854
• PubChem CID: 3735415

CALCULATED PROPERTIES

• Acid pKa: 3.504544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7170513
• LogD (pH = 7.4): 0.33033347
• Log P: 3.704357
• Molar Refractivity: 60.6125 cm^3
• Polarizability: 24.02589 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false