5-chloro-2-(4-chloro-3-methylphenoxy)aniline

• ChemBase ID: 19690
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1(c(cc(cc1)Cl)N)Oc1cc(c(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H11Cl2NO/c1-8-6-10(3-4-11(8)15)17-13-5-2-9(14)7-12(13)16/h2-7H,16H2,1H3
• InChIKey: VPFGSPAWSNTXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-chloro-3-methylphenoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(4-chloro-3-methylphenoxy)aniline
• Synonyms: 5-Chloro-2-(4-chloro-3-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD00086559
• PubChem SID: 160982997
• PubChem CID: 4487552

CALCULATED PROPERTIES

• Acid pKa: 19.758038
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3659368
• LogD (pH = 7.4): 4.3661156
• Log P: 4.366118
• Molar Refractivity: 71.65 cm^3
• Polarizability: 27.28711 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