3-(difluoromethoxy)-5-methylthiophene-2-carboxylic acid

• ChemBase ID: 274772
• Molecular Formular: C7H6F2O3S
• Molecular Mass: 208.1825464
• Monoisotopic Mass: 208.00057149
• SMILES: c1(c(cc(s1)C)OC(F)F)C(=O)O
• Canonical SMILES: FC(Oc1cc(sc1C(=O)O)C)F
• InChI: InChI=1S/C7H6F2O3S/c1-3-2-4(12-7(8)9)5(13-3)6(10)11/h2,7H,1H3,(H,10,11)
• InChIKey: WKQQJRYYMBSRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-5-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethoxy)-5-methylthiophene-2-carboxylic acid
• Synonyms: 3-(difluoromethoxy)-5-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18838971
• PubChem SID: 164330682
• PubChem CID: 54593358

CALCULATED PROPERTIES

• Acid pKa: 4.0911145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5364327
• LogD (pH = 7.4): -0.14584532
• Log P: 2.958658
• Molar Refractivity: 41.7325 cm^3
• Polarizability: 15.515076 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%