2,5-difluoro-4-methoxyaniline

• ChemBase ID: 237701
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: c1c(c(cc(c1F)OC)F)N
• Canonical SMILES: COc1cc(F)c(cc1F)N
• InChI: InChI=1S/C7H7F2NO/c1-11-7-3-4(8)6(10)2-5(7)9/h2-3H,10H2,1H3
• InChIKey: XAQBYYZISMYWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-methoxyaniline
• IUPAC Traditional name: 2,5-difluoro-4-methoxyaniline
• Synonyms: 2,5-difluoro-4-methoxyaniline

Database IDs

• MDL Number: MFCD18394891
• PubChem SID: 164293611
• PubChem CID: 45090681

CALCULATED PROPERTIES

• Acid pKa: 19.272158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2718701
• LogD (pH = 7.4): 1.2720501
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.481393 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%