N-benzyl-4-chloroaniline

• ChemBase ID: 261051
• Molecular Formular: C13H12ClN
• Molecular Mass: 217.69408
• Monoisotopic Mass: 217.06582707
• SMILES: N(c1ccc(Cl)cc1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)NCc1ccccc1
• InChI: InChI=1S/C13H12ClN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2
• InChIKey: MMEIYVXPSXIGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloroaniline
• IUPAC Traditional name: N-benzyl-4-chloroaniline
• Synonyms: N-benzyl-4-chloroaniline

Database IDs

• MDL Number: MFCD00870619
• PubChem SID: 164316961
• PubChem CID: 76281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7693236
• LogD (pH = 7.4): 3.7744756
• Log P: 3.7745419
• Molar Refractivity: 65.6692 cm^3
• Polarizability: 24.764202 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 4.104

Product Information

• Purity: 95%