4-(2,4-difluorophenoxy)aniline hydrochloride

• ChemBase ID: 20168
• Molecular Formular: C12H10ClF2NO
• Molecular Mass: 257.6637064
• Monoisotopic Mass: 257.04189807
• SMILES: c1(c(cc(cc1)F)F)Oc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1F)F.Cl
• InChI: InChI=1S/C12H9F2NO.ClH/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10;/h1-7H,15H2;1H
• InChIKey: WISMWVXITBZSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(2,4-difluorophenoxy)aniline hydrochloride
• Synonyms: 4-(2,4-Difluorophenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09800630
• PubChem SID: 160983475
• PubChem CID: 45075268

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.919762
• LogD (pH = 7.4): 2.9298804
• Log P: 2.930011
• Molar Refractivity: 57.432 cm^3
• Polarizability: 21.155355 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false