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

• ChemBase ID: 50798
• Molecular Formular: C14H14BrNO
• Molecular Mass: 292.17106
• Monoisotopic Mass: 291.02587607
• SMILES: N(CC(c1ccccc1)O)c1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NCC(c1ccccc1)O
• InChI: InChI=1S/C14H14BrNO/c15-12-6-8-13(9-7-12)16-10-14(17)11-4-2-1-3-5-11/h1-9,14,16-17H,10H2
• InChIKey: XFRALYJTWIROQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)amino]-1-phenylethan-1-ol
• IUPAC Traditional name: 2-[(4-bromophenyl)amino]-1-phenylethanol
• Synonyms: 2-(4-Bromoanilino)-1-phenyl-1-ethanol

Database IDs

• CAS Number: 91851-17-1
• MDL Number: MFCD11959450
• PubChem SID: 162055561
• PubChem CID: 13351411

CALCULATED PROPERTIES

• Acid pKa: 14.106751
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3012404
• LogD (pH = 7.4): 3.3088171
• Log P: 3.3089147
• Molar Refractivity: 74.4497 cm^3
• Polarizability: 28.058514 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%