5-(4-methoxyphenyl)thiophene-2-carboxylic acid

• ChemBase ID: 41835
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: s1c(ccc1c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H10O3S/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: XLTXZWKQUHETLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-Methoxyphenyl)-2-thiophenecarboxylic acid

Database IDs

• CAS Number: 116016-56-9
• MDL Number: MFCD00221059
• PubChem SID: 162046598
• PubChem CID: 2764130

CALCULATED PROPERTIES

• Acid pKa: 3.350065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.894727
• LogD (pH = 7.4): -0.38503504
• Log P: 3.0299702
• Molar Refractivity: 61.5876 cm^3
• Polarizability: 24.791832 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%