3-amino-3-(4-bromophenyl)propan-1-ol

• ChemBase ID: 812213
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: C(CC(c1ccc(cc1)Br)N)O
• Canonical SMILES: OCCC(c1ccc(cc1)Br)N
• InChI: InChI=1S/C9H12BrNO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,9,12H,5-6,11H2
• InChIKey: XWXQMFXVRNFZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-bromophenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(4-bromophenyl)propan-1-ol
• Synonyms: 3-AMINO-3-(4-BROMO-PHENYL)-PROPAN-1-OL

Database IDs

• CAS Number: 787615-14-9

CALCULATED PROPERTIES

• Acid pKa: 15.912958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6743263
• LogD (pH = 7.4): -0.62410134
• Log P: 1.2973917
• Molar Refractivity: 52.9821 cm^3
• Polarizability: 20.75368 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%