5-chloro-2-(4-chloro-2,6-dimethylphenoxy)aniline hydrochloride

• ChemBase ID: 233982
• Molecular Formular: C14H14Cl3NO
• Molecular Mass: 318.62606
• Monoisotopic Mass: 317.01409711
• SMILES: c1(Oc2c(cc(cc2)Cl)N)c(cc(cc1C)Cl)C.Cl
• Canonical SMILES: Clc1cc(C)c(c(c1)C)Oc1ccc(cc1N)Cl.Cl
• InChI: InChI=1S/C14H13Cl2NO.ClH/c1-8-5-11(16)6-9(2)14(8)18-13-4-3-10(15)7-12(13)17;/h3-7H,17H2,1-2H3;1H
• InChIKey: FPSBSVIZCVNKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-chloro-2,6-dimethylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 5-chloro-2-(4-chloro-2,6-dimethylphenoxy)aniline hydrochloride
• Synonyms: 5-chloro-2-(4-chloro-2,6-dimethylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD08447204
• PubChem SID: 164289892
• PubChem CID: 16245090

CALCULATED PROPERTIES

• Acid pKa: 19.753506
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8793383
• LogD (pH = 7.4): 4.8795366
• Log P: 4.879539
• Molar Refractivity: 76.6912 cm^3
• Polarizability: 29.051025 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 5.897

Product Information

• Purity: 95%
• Salt Data: HCl