2,6-dichloro-4-methoxy-N-phenylaniline

• ChemBase ID: 167082
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1cccc(c1)Nc1c(cc(cc1Cl)OC)Cl
• Canonical SMILES: COc1cc(Cl)c(c(c1)Cl)Nc1ccccc1
• InChI: InChI=1S/C13H11Cl2NO/c1-17-10-7-11(14)13(12(15)8-10)16-9-5-3-2-4-6-9/h2-8,16H,1H3
• InChIKey: LFQDRMOMEHWBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methoxy-N-phenylaniline
• IUPAC Traditional name: 2,6-dichloro-4-methoxy-N-phenylaniline
• Synonyms: 2,6-Dichloro-4-methoxy-N-phenyl-benzenamine; (2,6-Dichloro-4-methoxyphenyl)phenylamine

Database IDs

• CAS Number: 136099-56-4
• PubChem SID: 162261215
• PubChem CID: 18546406

CALCULATED PROPERTIES

• Acid pKa: 18.255424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4635887
• LogD (pH = 7.4): 4.4635897
• Log P: 4.4635897
• Molar Refractivity: 70.617 cm^3
• Polarizability: 27.33602 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Tetrahydrofuran
• Apperance: White Solid