2-[(4-bromophenyl)amino]ethan-1-ol

• ChemBase ID: 237819
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(NCCO)ccc(Br)cc1
• Canonical SMILES: OCCNc1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrNO/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6H2
• InChIKey: GYWMAZOWKOVMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-bromophenyl)amino]ethanol
• Synonyms: 2-[(4-bromophenyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD11153144
• PubChem SID: 164293729
• PubChem CID: 12697788

CALCULATED PROPERTIES

• Acid pKa: 15.588412
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5099837
• LogD (pH = 7.4): 1.5244864
• Log P: 1.5246745
• Molar Refractivity: 50.1669 cm^3
• Polarizability: 18.58471 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%