3-chloro-2-(2,4-difluorophenoxy)aniline hydrochloride

• ChemBase ID: 19632
• Molecular Formular: C12H9Cl2F2NO
• Molecular Mass: 292.1087664
• Monoisotopic Mass: 291.00292571
• SMILES: c1(Oc2ccc(cc2F)F)c(N)cccc1Cl.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1c(N)cccc1Cl.Cl
• InChI: InChI=1S/C12H8ClF2NO.ClH/c13-8-2-1-3-10(16)12(8)17-11-5-4-7(14)6-9(11)15;/h1-6H,16H2;1H
• InChIKey: CTPGMSJENFIWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(2,4-difluorophenoxy)aniline hydrochloride
• IUPAC Traditional name: 3-chloro-2-(2,4-difluorophenoxy)aniline hydrochloride
• Synonyms: 3-Chloro-2-(2,4-difluorophenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD12405027
• PubChem SID: 160982939
• PubChem CID: 46735562

CALCULATED PROPERTIES

• Acid pKa: 19.905045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5339048
• LogD (pH = 7.4): 3.5340538
• Log P: 3.5340557
• Molar Refractivity: 62.2368 cm^3
• Polarizability: 23.118591 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