2-chloro-N-[(4-phenylphenyl)methyl]aniline

• ChemBase ID: 29275
• Molecular Formular: C19H16ClN
• Molecular Mass: 293.79004
• Monoisotopic Mass: 293.0971272
• SMILES: N(c1c(Cl)cccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: Clc1ccccc1NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H16ClN/c20-18-8-4-5-9-19(18)21-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13,21H,14H2
• InChIKey: GOYUZBTZRUCZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-phenylphenyl)methyl]aniline
• IUPAC Traditional name: 2-chloro-N-[(4-phenylphenyl)methyl]aniline
• Synonyms: N-([1,1'-Biphenyl]-4-ylmethyl)-2-chloroaniline

Database IDs

• MDL Number: MFCD03210581
• PubChem SID: 160992582
• PubChem CID: 21321356

CALCULATED PROPERTIES

• Acid pKa: 18.035131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.421003
• LogD (pH = 7.4): 5.4217577
• Log P: 5.421767
• Molar Refractivity: 90.8054 cm^3
• Polarizability: 35.82303 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false