4-(2,4,6-trichlorophenoxy)aniline

• ChemBase ID: 82878
• Molecular Formular: C12H8Cl3NO
• Molecular Mass: 288.55702
• Monoisotopic Mass: 286.96714692
• SMILES: O(c1c(cc(cc1Cl)Cl)Cl)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C12H8Cl3NO/c13-7-5-10(14)12(11(15)6-7)17-9-3-1-8(16)2-4-9/h1-6H,16H2
• InChIKey: YDIXMXKRLYKJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trichlorophenoxy)aniline
• IUPAC Traditional name: 4-(2,4,6-trichlorophenoxy)aniline
• Synonyms: 4-(2,4,6-trichlorophenoxy)aniline

Database IDs

• MDL Number: MFCD00673678
• PubChem SID: 162069997
• PubChem CID: 33473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4490294
• LogD (pH = 7.4): 4.456643
• Log P: 4.456741
• Molar Refractivity: 71.4136 cm^3
• Polarizability: 27.496027 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true