2-(3,5-difluorophenoxy)aniline hydrochloride

• ChemBase ID: 237785
• Molecular Formular: C12H10ClF2NO
• Molecular Mass: 257.6637064
• Monoisotopic Mass: 257.04189807
• SMILES: c1(Oc2c(N)cccc2)cc(cc(c1)F)F.Cl
• Canonical SMILES: Fc1cc(cc(c1)F)Oc1ccccc1N.Cl
• InChI: InChI=1S/C12H9F2NO.ClH/c13-8-5-9(14)7-10(6-8)16-12-4-2-1-3-11(12)15;/h1-7H,15H2;1H
• InChIKey: ZHAACLIIKBYKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenoxy)aniline hydrochloride
• IUPAC Traditional name: 2-(3,5-difluorophenoxy)aniline hydrochloride
• Synonyms: 2-(3,5-difluorophenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD22375263
• PubChem SID: 164293695
• PubChem CID: 71756007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9293985
• LogD (pH = 7.4): 2.9300032
• Log P: 2.930011
• Molar Refractivity: 57.432 cm^3
• Polarizability: 21.157433 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.479

Product Information

• Purity: 95%