2-fluoro-4,5-dimethoxyaniline

• ChemBase ID: 271781
• Molecular Formular: C8H10FNO2
• Molecular Mass: 171.1689032
• Monoisotopic Mass: 171.06955679
• SMILES: c1c(c(cc(c1OC)OC)F)N
• Canonical SMILES: COc1cc(F)c(cc1OC)N
• InChI: InChI=1S/C8H10FNO2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,10H2,1-2H3
• InChIKey: LDYNLRCFVQFFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,5-dimethoxyaniline
• IUPAC Traditional name: 2-fluoro-4,5-dimethoxyaniline
• Synonyms: 2-fluoro-4,5-dimethoxyaniline

Database IDs

• MDL Number: MFCD12174785
• PubChem SID: 164327691
• PubChem CID: 598749

CALCULATED PROPERTIES

• Acid pKa: 19.816782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9709023
• LogD (pH = 7.4): 0.9716695
• Log P: 0.9716793
• Molar Refractivity: 43.9012 cm^3
• Polarizability: 16.233334 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%