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

• ChemBase ID: 234159
• Molecular Formular: C14H15Cl2NO2
• Molecular Mass: 300.1804
• Monoisotopic Mass: 299.04798409
• SMILES: c1(c(cc(cc1)Cl)N)Oc1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)Oc1ccc(cc1N)Cl.Cl
• InChI: InChI=1S/C14H14ClNO2.ClH/c1-2-17-11-4-6-12(7-5-11)18-14-8-3-10(15)9-13(14)16;/h3-9H,2,16H2,1H3;1H
• InChIKey: HXCLIYFJEYDTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07287161
• PubChem SID: 164290069
• PubChem CID: 16196229

CALCULATED PROPERTIES

• Acid pKa: 19.762035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4475756
• LogD (pH = 7.4): 3.4477856
• Log P: 3.4477885
• Molar Refractivity: 73.0158 cm^3
• Polarizability: 28.013107 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 4.634

Product Information

• Purity: 95%
• Salt Data: HCl