2-(thiophen-2-ylmethoxy)benzoic acid

• ChemBase ID: 271739
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(C(=O)O)c(OCc2sccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCc1cccs1
• InChI: InChI=1S/C12H10O3S/c13-12(14)10-5-1-2-6-11(10)15-8-9-4-3-7-16-9/h1-7H,8H2,(H,13,14)
• InChIKey: RRFAFXKXAHHJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09814271
• PubChem SID: 164327649
• PubChem CID: 12423425

CALCULATED PROPERTIES

• Acid pKa: 3.7091002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3204968
• LogD (pH = 7.4): -0.19127232
• Log P: 3.110512
• Molar Refractivity: 61.2799 cm^3
• Polarizability: 23.443127 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.007

Product Information

• Purity: 95%