3-[(4-chlorophenyl)methoxy]aniline

• ChemBase ID: 273116
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1c(OCc2ccc(Cl)cc2)cccc1N
• Canonical SMILES: Clc1ccc(cc1)COc1cccc(c1)N
• InChI: InChI=1S/C13H12ClNO/c14-11-6-4-10(5-7-11)9-16-13-3-1-2-12(15)8-13/h1-8H,9,15H2
• InChIKey: CHDORYQMOGJXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methoxy]aniline
• IUPAC Traditional name: 3-[(4-chlorophenyl)methoxy]aniline
• Synonyms: 3-[(4-chlorophenyl)methoxy]aniline

Database IDs

• MDL Number: MFCD09036968
• PubChem SID: 164329026
• PubChem CID: 23010256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3078904
• LogD (pH = 7.4): 3.315074
• Log P: 3.3151665
• Molar Refractivity: 66.639 cm^3
• Polarizability: 25.435396 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%