4-[1-(methylamino)ethyl]phenol hydrobromide

• ChemBase ID: 254717
• Molecular Formular: C9H14BrNO
• Molecular Mass: 232.11756
• Monoisotopic Mass: 231.02587607
• SMILES: c1(ccc(cc1)O)C(NC)C.Br
• Canonical SMILES: CNC(c1ccc(cc1)O)C.Br
• InChI: InChI=1S/C9H13NO.BrH/c1-7(10-2)8-3-5-9(11)6-4-8;/h3-7,10-11H,1-2H3;1H
• InChIKey: KMWIDWOUPBMJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(methylamino)ethyl]phenol hydrobromide
• IUPAC Traditional name: 4-[1-(methylamino)ethyl]phenol hydrobromide
• Synonyms: 4-[1-(methylamino)ethyl]phenol hydrobromide

Database IDs

• MDL Number: MFCD09863350
• PubChem SID: 164310627
• PubChem CID: 43810495

CALCULATED PROPERTIES

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.06238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5417819
• LogD (pH = 7.4): -0.5319147
• Log P: 0.83316165
• Molar Refractivity: 45.7057 cm^3
• Polarizability: 17.992136 Å^3

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%