3,4-dichloro-N-[2-(4-chlorophenoxy)ethyl]aniline

• ChemBase ID: 28896
• Molecular Formular: C14H12Cl3NO
• Molecular Mass: 316.61018
• Monoisotopic Mass: 314.99844705
• SMILES: c1(cc(NCCOc2ccc(Cl)cc2)ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)OCCNc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H12Cl3NO/c15-10-1-4-12(5-2-10)19-8-7-18-11-3-6-13(16)14(17)9-11/h1-6,9,18H,7-8H2
• InChIKey: IJSBLYRUGSUPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-[2-(4-chlorophenoxy)ethyl]aniline
• IUPAC Traditional name: 3,4-dichloro-N-[2-(4-chlorophenoxy)ethyl]aniline
• Synonyms: 3,4-Dichloro-N-[2-(4-chlorophenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD03211062
• PubChem SID: 160992203
• PubChem CID: 28308056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.898224
• LogD (pH = 7.4): 4.9021573
• Log P: 4.9022074
• Molar Refractivity: 81.2184 cm^3
• Polarizability: 31.068005 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false