3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylic acid

• ChemBase ID: 42038
• Molecular Formular: C13H9F3O3S
• Molecular Mass: 302.2689696
• Monoisotopic Mass: 302.02244981
• SMILES: c1cc(c(s1)C(=O)O)OCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1sccc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O3S/c14-13(15,16)9-3-1-2-8(6-9)7-19-10-4-5-20-11(10)12(17)18/h1-6H,7H2,(H,17,18)
• InChIKey: HIBKNVBSSMQCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylic acid
• Synonyms: 3-{[3-(Trifluoromethyl)benzyl]oxy}-2-thiophenecarboxylic acid; 3-[3-(Trifluoromethyl)benzyloxy]thiophene-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD00173491
• PubChem SID: 162046801
• PubChem CID: 2777466

CALCULATED PROPERTIES

• Acid pKa: 4.077456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5530863
• LogD (pH = 7.4): 0.87538713
• Log P: 3.9883604
• Molar Refractivity: 67.2536 cm^3
• Polarizability: 24.750216 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• 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%