[(4-bromophenyl)(4-chlorophenyl)methyl](methyl)amine hydrochloride

• ChemBase ID: 235690
• Molecular Formular: C14H14BrCl2N
• Molecular Mass: 347.07766
• Monoisotopic Mass: 344.96866681
• SMILES: C(c1ccc(cc1)Cl)(c1ccc(cc1)Br)NC.Cl
• Canonical SMILES: CNC(c1ccc(cc1)Br)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C14H13BrClN.ClH/c1-17-14(10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11;/h2-9,14,17H,1H3;1H
• InChIKey: NHGLIDKWBFROHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)(4-chlorophenyl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(4-bromophenyl)(4-chlorophenyl)methyl](methyl)amine hydrochloride
• Synonyms: [(4-bromophenyl)(4-chlorophenyl)methyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD22196434
• PubChem SID: 164291600
• PubChem CID: 71755565

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6985452
• LogD (pH = 7.4): 3.2342117
• Log P: 4.688632
• Molar Refractivity: 76.0164 cm^3
• Polarizability: 29.680466 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 4.434

Product Information

• Purity: 95%