(4-chlorophenyl)(phenyl)methanamine

• ChemBase ID: 53270
• Molecular Formular: C13H12ClN
• Molecular Mass: 217.69408
• Monoisotopic Mass: 217.06582707
• SMILES: NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N
• InChI: InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2
• InChIKey: XAFODXGEQUOEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(phenyl)methanamine
• IUPAC Traditional name: (4-chlorophenyl)(phenyl)methanamine
• Synonyms: (4-Chlorophenyl)(phenyl)methanamine; (4-chlorophenyl)(phenyl)methylamine; 4-Chlorobenzhydrylamine

Database IDs

• CAS Number: 28022-43-7; 5267-39-0
• MDL Number: MFCD00044488
• PubChem SID: 162058033
• PubChem CID: 409810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.58269167
• LogD (pH = 7.4): 1.8964057
• Log P: 3.4872992
• Molar Refractivity: 63.619 cm^3
• Polarizability: 25.16743 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 305°C
• Hydrophobicity(logP): 3.155

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%