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

• ChemBase ID: 42037
• Molecular Formular: C12H9ClO3S
• Molecular Mass: 268.71606
• Monoisotopic Mass: 267.99609283
• SMILES: c1(c(ccs1)OCc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)COc1ccsc1C(=O)O
• InChI: InChI=1S/C12H9ClO3S/c13-9-3-1-8(2-4-9)7-16-10-5-6-17-11(10)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: PYVFVAJZMRXLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 339009-58-4
• MDL Number: MFCD00173490
• PubChem SID: 162046800
• PubChem CID: 2764232

CALCULATED PROPERTIES

• Acid pKa: 4.0774565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2792826
• LogD (pH = 7.4): 0.60158336
• Log P: 3.7145567
• Molar Refractivity: 66.0847 cm^3
• Polarizability: 25.376598 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 159 °C; 158-159°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%