3-(benzyloxy)thiophene-2-carboxylic acid

• ChemBase ID: 39970
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(c(ccs1)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1OCc1ccccc1
• InChI: InChI=1S/C12H10O3S/c13-12(14)11-10(6-7-16-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
• InChIKey: HUEDDFOWAJIHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(benzyloxy)thiophene-2-carboxylic acid
• Synonyms: 3-(Benzyloxy)-2-thiophenecarboxylic acid

Database IDs

• CAS Number: 186588-88-5
• MDL Number: MFCD00214697
• PubChem SID: 161003277
• PubChem CID: 2766733

CALCULATED PROPERTIES

• Acid pKa: 4.0774565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6752378
• LogD (pH = 7.4): -0.0024613026
• Log P: 3.110512
• Molar Refractivity: 61.2799 cm^3
• Polarizability: 23.45609 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%