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

• ChemBase ID: 39969
• Molecular Formular: C12H9FO3S
• Molecular Mass: 252.2614632
• Monoisotopic Mass: 252.02564337
• SMILES: c1(c(ccs1)OCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)COc1ccsc1C(=O)O
• InChI: InChI=1S/C12H9FO3S/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: QTTBIVYSANTOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 303147-78-6
• MDL Number: MFCD00173430
• PubChem SID: 161003276
• PubChem CID: 2766730

CALCULATED PROPERTIES

• Acid pKa: 4.0774565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8179398
• LogD (pH = 7.4): 0.14024062
• Log P: 3.253214
• Molar Refractivity: 61.4963 cm^3
• Polarizability: 23.207245 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%