3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid

• ChemBase ID: 40612
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1(c(ccs1)OCc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)COc1ccsc1C(=O)O
• InChI: InChI=1S/C13H12O3S/c1-9-2-4-10(5-3-9)8-16-11-6-7-17-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: MYVLJSQSMBUIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid
• Synonyms: 3-[(4-Methylbenzyl)oxy]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD00215174
• PubChem SID: 162045375
• PubChem CID: 1482497

CALCULATED PROPERTIES

• Acid pKa: 4.0774565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1886592
• LogD (pH = 7.4): 0.5109601
• Log P: 3.6239333
• Molar Refractivity: 66.3211 cm^3
• Polarizability: 25.214808 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%