2-amino-1-(3-bromophenyl)ethan-1-ol

• ChemBase ID: 240347
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(cc(Br)ccc1)C(O)CN
• Canonical SMILES: NCC(c1cccc(c1)Br)O
• InChI: InChI=1S/C8H10BrNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H,5,10H2
• InChIKey: MKDZOLCWDXTLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(3-bromophenyl)ethanol
• Synonyms: 2-amino-1-(3-bromophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD11168220
• PubChem SID: 164296257
• PubChem CID: 22021067

CALCULATED PROPERTIES

• Acid pKa: 14.0609455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6937388
• LogD (pH = 7.4): -0.46084145
• Log P: 1.2374319
• Molar Refractivity: 48.1167 cm^3
• Polarizability: 18.933296 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%