3-ethoxy-2,6-difluoroaniline hydrochloride

• ChemBase ID: 244272
• Molecular Formular: C8H10ClF2NO
• Molecular Mass: 209.6209064
• Monoisotopic Mass: 209.04189807
• SMILES: c1(c(c(ccc1F)OCC)F)N.Cl
• Canonical SMILES: CCOc1ccc(c(c1F)N)F.Cl
• InChI: InChI=1S/C8H9F2NO.ClH/c1-2-12-6-4-3-5(9)8(11)7(6)10;/h3-4H,2,11H2,1H3;1H
• InChIKey: TZOIKURYPPBJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2,6-difluoroaniline hydrochloride
• IUPAC Traditional name: 3-ethoxy-2,6-difluoroaniline hydrochloride
• Synonyms: 3-ethoxy-2,6-difluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD22628492
• PubChem SID: 164300182
• PubChem CID: 71757467

CALCULATED PROPERTIES

• Acid pKa: 14.144162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6288605
• LogD (pH = 7.4): 1.6288604
• Log P: 1.6288605
• Molar Refractivity: 42.403 cm^3
• Polarizability: 15.288919 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%