5-chloro-2-(4-chlorophenoxy)aniline hydrochloride

• ChemBase ID: 232387
• Molecular Formular: C12H10Cl3NO
• Molecular Mass: 290.5729
• Monoisotopic Mass: 288.98279699
• SMILES: c1(c(cc(cc1)Cl)N)Oc1ccc(Cl)cc1.Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1N)Cl.Cl
• InChI: InChI=1S/C12H9Cl2NO.ClH/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15;/h1-7H,15H2;1H
• InChIKey: BYVKKIVAXSTEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-chlorophenoxy)aniline hydrochloride
• IUPAC Traditional name: 5-chloro-2-(4-chlorophenoxy)aniline hydrochloride
• Synonyms: 5-chloro-2-(4-chlorophenoxy)aniline hydrochloride

Database IDs

• CAS Number: 121-27-7
• MDL Number: MFCD07284853
• PubChem SID: 164288297
• PubChem CID: 80414

CALCULATED PROPERTIES

• Acid pKa: 19.758356
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8525357
• LogD (pH = 7.4): 3.8526943
• Log P: 3.8526964
• Molar Refractivity: 66.6088 cm^3
• Polarizability: 25.526371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.899

Product Information

• Purity: 95%
• Salt Data: HCl