3-(thiophen-2-ylmethoxy)benzoic acid

• ChemBase ID: 257247
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: C(=O)(c1cc(OCc2sccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OCc1cccs1
• InChI: InChI=1S/C12H10O3S/c13-12(14)9-3-1-4-10(7-9)15-8-11-5-2-6-16-11/h1-7H,8H2,(H,13,14)
• InChIKey: YNKDMGHVBOCDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3-(thiophen-2-ylmethoxy)benzoic acid
• Synonyms: 3-(thien-2-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09808959
• PubChem SID: 164313157
• PubChem CID: 18071667

CALCULATED PROPERTIES

• Acid pKa: 3.8371062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4441462
• LogD (pH = 7.4): -0.13443601
• Log P: 3.110512
• Molar Refractivity: 61.2799 cm^3
• Polarizability: 23.440956 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.438

Product Information

• Purity: 95%