4-[amino(4-bromophenyl)methyl]phenol

• ChemBase ID: 800279
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: c1(ccc(cc1)C(c1ccc(cc1)Br)N)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)Br)N
• InChI: InChI=1S/C13H12BrNO/c14-11-5-1-9(2-6-11)13(15)10-3-7-12(16)8-4-10/h1-8,13,16H,15H2
• InChIKey: COTBFWYVJVSILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[amino(4-bromophenyl)methyl]phenol
• IUPAC Traditional name: 4-[amino(4-bromophenyl)methyl]phenol
• Synonyms: 4-[Amino-(4-bromo-phenyl)-methyl]-phenol

Database IDs

• CAS Number: 886362-83-0

CALCULATED PROPERTIES

• Acid pKa: 9.621166
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.44592893
• LogD (pH = 7.4): 1.7617289
• Log P: 2.9322433
• Molar Refractivity: 68.4179 cm^3
• Polarizability: 26.578922 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%