4-[(methylamino)methyl]phenol hydrobromide

• ChemBase ID: 257412
• Molecular Formular: C8H12BrNO
• Molecular Mass: 218.09098
• Monoisotopic Mass: 217.01022601
• SMILES: c1(ccc(cc1)CNC)O.Br
• Canonical SMILES: CNCc1ccc(cc1)O.Br
• InChI: InChI=1S/C8H11NO.BrH/c1-9-6-7-2-4-8(10)5-3-7;/h2-5,9-10H,6H2,1H3;1H
• InChIKey: ZNIDSTXFHPFIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505423
• PubChem SID: 164313322
• PubChem CID: 45286065

CALCULATED PROPERTIES

• Acid pKa: 9.041959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9491836
• LogD (pH = 7.4): -0.8835924
• Log P: 0.4422831
• Molar Refractivity: 41.2869 cm^3
• Polarizability: 16.146841 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.843

Product Information

• Purity: 95%