N-benzyl-4-bromoaniline

• ChemBase ID: 71254
• Molecular Formular: C13H12BrN
• Molecular Mass: 262.14508
• Monoisotopic Mass: 261.01531139
• SMILES: N(c1ccc(Br)cc1)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)NCc1ccccc1
• InChI: InChI=1S/C13H12BrN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2
• InChIKey: AZLKZLKCCRFAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-bromoaniline
• IUPAC Traditional name: N-benzyl-4-bromoaniline
• Synonyms: N-Benzyl-4-bromoaniline

Database IDs

• CAS Number: 2879-83-6
• MDL Number: MFCD01427002
• PubChem SID: 162036844
• PubChem CID: 961575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.931563
• LogD (pH = 7.4): 3.939152
• Log P: 3.9392498
• Molar Refractivity: 68.4872 cm^3
• Polarizability: 25.572495 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT