4-(difluoromethoxy)-3,5-dimethylbenzoic acid

• ChemBase ID: 272060
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: c1(c(cc(C(=O)O)cc1C)C)OC(F)F
• Canonical SMILES: FC(Oc1c(C)cc(cc1C)C(=O)O)F
• InChI: InChI=1S/C10H10F2O3/c1-5-3-7(9(13)14)4-6(2)8(5)15-10(11)12/h3-4,10H,1-2H3,(H,13,14)
• InChIKey: DDQQDZZCUFMCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-3,5-dimethylbenzoic acid
• Synonyms: 4-(difluoromethoxy)-3,5-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD11193519
• PubChem SID: 164327970
• PubChem CID: 28973382

CALCULATED PROPERTIES

• Acid pKa: 4.2876573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1906536
• LogD (pH = 7.4): 0.45481297
• Log P: 3.4267585
• Molar Refractivity: 49.8687 cm^3
• Polarizability: 18.342276 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.468

Product Information

• Purity: 95%