3-(4-methylphenyl)thiophene-2-carboxylic acid

• ChemBase ID: 249762
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: c1(c(c2ccc(cc2)C)ccs1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1ccsc1C(=O)O
• InChI: InChI=1S/C12H10O2S/c1-8-2-4-9(5-3-8)10-6-7-15-11(10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: GCEHBBDKPSCJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-methylphenyl)thiophene-2-carboxylic acid
• Synonyms: 3-(4-methylphenyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD07323336
• PubChem SID: 164305672
• PubChem CID: 4962661

CALCULATED PROPERTIES

• Acid pKa: 3.305177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5264157
• LogD (pH = 7.4): 0.2793576
• Log P: 3.704357
• Molar Refractivity: 60.3815 cm^3
• Polarizability: 24.034664 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%