5-[4-(difluoromethoxy)phenyl]thiophene-2-carboxylic acid

• ChemBase ID: 271570
• Molecular Formular: C12H8F2O3S
• Molecular Mass: 270.2519264
• Monoisotopic Mass: 270.01622156
• SMILES: s1c(ccc1c1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)c1ccc(s1)C(=O)O)F
• InChI: InChI=1S/C12H8F2O3S/c13-12(14)17-8-3-1-7(2-4-8)9-5-6-10(18-9)11(15)16/h1-6,12H,(H,15,16)
• InChIKey: GEIKDXXXDUHSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(difluoromethoxy)phenyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[4-(difluoromethoxy)phenyl]thiophene-2-carboxylic acid
• Synonyms: 5-[4-(difluoromethoxy)phenyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11540899
• PubChem SID: 164327480
• PubChem CID: 43328097

CALCULATED PROPERTIES

• Acid pKa: 3.3497555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8211904
• LogD (pH = 7.4): 0.54165155
• Log P: 3.9567285
• Molar Refractivity: 61.5965 cm^3
• Polarizability: 24.324179 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 4.133

Product Information

• Purity: 95%