4-[(2-chlorophenyl)methoxy]aniline hydrochloride

• ChemBase ID: 124382
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: c1(c(Cl)cccc1)COc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1ccccc1Cl.Cl
• InChI: InChI=1S/C13H12ClNO.ClH/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12;/h1-8H,9,15H2;1H
• InChIKey: HSSQARGEQFUOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methoxy]aniline hydrochloride
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]aniline hydrochloride
• Synonyms: 4-[(2-chlorophenyl)methoxy]aniline hydrochloride; 4-((2-chlorobenzyl)oxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD02333245
• PubChem SID: 162218735
• PubChem CID: 2790525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2367811
• LogD (pH = 7.4): 3.314085
• Log P: 3.3151665
• Molar Refractivity: 66.639 cm^3
• Polarizability: 25.44037 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%
• Salt Data: HCl