4-[(2-chlorophenyl)methoxy]aniline

• ChemBase ID: 14256
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(COc2ccc(cc2)N)c(cccc1)Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1ccccc1Cl
• InChI: InChI=1S/C13H12ClNO/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12/h1-8H,9,15H2
• InChIKey: JBTSPGBABBKQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21116-13-2
• MDL Number: MFCD02089383
• PubChem SID: 160977563
• PubChem CID: 730770

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false