2-{[(4-chlorophenyl)amino]methyl}phenol

• ChemBase ID: 57689
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(CNc2ccc(Cl)cc2)c(O)cccc1
• Canonical SMILES: Clc1ccc(cc1)NCc1ccccc1O
• InChI: InChI=1S/C13H12ClNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2
• InChIKey: SJLCTRSOOSLQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(4-chlorophenyl)amino]methyl}phenol
• Synonyms: 2-{[(4-Chlorophenyl)amino]methyl}phenol

Database IDs

• CAS Number: 7193-94-4
• MDL Number: MFCD00020059
• PubChem SID: 162062452
• PubChem CID: 581438

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.466675
• LogD (pH = 7.4): 3.4645958
• Log P: 3.4709764
• Molar Refractivity: 67.6501 cm^3
• Polarizability: 25.353163 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.230771
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false