5-chloro-2-(2,4-dichlorophenoxy)aniline

• ChemBase ID: 273528
• Molecular Formular: C12H8Cl3NO
• Molecular Mass: 288.55702
• Monoisotopic Mass: 286.96714692
• SMILES: O(c1c(cc(cc1)Cl)N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H8Cl3NO/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,16H2
• InChIKey: SOOLDKUMSVNBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2,4-dichlorophenoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(2,4-dichlorophenoxy)aniline
• Synonyms: 5-chloro-2-(2,4-dichlorophenoxy)aniline

Database IDs

• MDL Number: MFCD00044020
• PubChem SID: 164329438
• PubChem CID: 92602

CALCULATED PROPERTIES

• Acid pKa: 19.725212
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4566293
• LogD (pH = 7.4): 4.45674
• Log P: 4.456741
• Molar Refractivity: 71.4136 cm^3
• Polarizability: 27.462873 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.382

Product Information

• Purity: 95%