4-[(2,4-dichlorophenyl)methoxy]aniline

• ChemBase ID: 118765
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1(c(COc2ccc(N)cc2)ccc(c1)Cl)Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H11Cl2NO/c14-10-2-1-9(13(15)7-10)8-17-12-5-3-11(16)4-6-12/h1-7H,8,16H2
• InChIKey: HRFQDYIICCKGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dichlorophenyl)methoxy]aniline
• IUPAC Traditional name: 4-[(2,4-dichlorophenyl)methoxy]aniline
• Synonyms: {4-[(2,4-Dichlorobenzyl)oxy]phenyl}amine

Database IDs

• MDL Number: MFCD08753566
• PubChem SID: 162103185
• PubChem CID: 11579870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.850028
• LogD (pH = 7.4): 3.918267
• Log P: 3.9192111
• Molar Refractivity: 71.4438 cm^3
• Polarizability: 27.319336 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.197

Product Information

• Purity: 92%