3-(difluoromethoxy)naphthalene-2-carboxylic acid

• ChemBase ID: 244550
• Molecular Formular: C12H8F2O3
• Molecular Mass: 238.1869264
• Monoisotopic Mass: 238.04415056
• SMILES: c1(c(OC(F)F)cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: FC(Oc1cc2ccccc2cc1C(=O)O)F
• InChI: InChI=1S/C12H8F2O3/c13-12(14)17-10-6-8-4-2-1-3-7(8)5-9(10)11(15)16/h1-6,12H,(H,15,16)
• InChIKey: GZOINMMLARRYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09259619
• PubChem SID: 164300460
• PubChem CID: 24695949

CALCULATED PROPERTIES

• Acid pKa: 3.4964373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3942928
• LogD (pH = 7.4): 0.012946116
• Log P: 3.3893924
• Molar Refractivity: 56.2365 cm^3
• Polarizability: 22.137913 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.214

Product Information

• Purity: 95%