2,4-difluoro-5-methoxyaniline

• ChemBase ID: 43664
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: c1c(c(cc(c1F)OC)N)F
• Canonical SMILES: COc1cc(N)c(cc1F)F
• InChI: InChI=1S/C7H7F2NO/c1-11-7-3-6(10)4(8)2-5(7)9/h2-3H,10H2,1H3
• InChIKey: GTDAGSPNFKGGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-methoxyaniline
• IUPAC Traditional name: 2,4-difluoro-5-methoxyaniline
• Synonyms: 5-Amino-2,4-difluoroanisole; 2,4-Difluoro-5-methoxyaniline

Database IDs

• CAS Number: 98446-51-6
• MDL Number: MFCD08689699
• PubChem SID: 162048427
• PubChem CID: 19882801

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.564173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2720025
• LogD (pH = 7.4): 1.2720518
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.481805 Å^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%