3-fluoro-2,4-dimethoxyaniline

• ChemBase ID: 99477
• Molecular Formular: C8H10FNO2
• Molecular Mass: 171.1689032
• Monoisotopic Mass: 171.06955679
• SMILES: Nc1c(c(c(cc1)OC)F)OC
• Canonical SMILES: COc1ccc(c(c1F)OC)N
• InChI: InChI=1S/C8H10FNO2/c1-11-6-4-3-5(10)8(12-2)7(6)9/h3-4H,10H2,1-2H3
• InChIKey: VAILCKGWMRWFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2,4-dimethoxyaniline
• IUPAC Traditional name: 3-fluoro-2,4-dimethoxyaniline
• Synonyms: 3-Fluoro-2,4-dimethoxyaniline 98%

Database IDs

• CAS Number: 195136-66-4
• MDL Number: MFCD09258660
• PubChem SID: 162085742
• PubChem CID: 10535178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9517301
• LogD (pH = 7.4): 0.97142226
• Log P: 0.9716793
• Molar Refractivity: 43.9012 cm^3
• Polarizability: 16.23246 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant