2-[(methylamino)methyl]phenol hydrobromide

• ChemBase ID: 257495
• Molecular Formular: C8H12BrNO
• Molecular Mass: 218.09098
• Monoisotopic Mass: 217.01022601
• SMILES: c1(c(O)cccc1)CNC.Br
• Canonical SMILES: CNCc1ccccc1O.Br
• InChI: InChI=1S/C8H11NO.BrH/c1-9-6-7-4-2-3-5-8(7)10;/h2-5,9-10H,6H2,1H3;1H
• InChIKey: KVQAFSSKDAKGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylamino)methyl]phenol hydrobromide
• IUPAC Traditional name: 2-[(methylamino)methyl]phenol hydrobromide
• Synonyms: 2-[(methylamino)methyl]phenol hydrobromide

Database IDs

• MDL Number: MFCD11505459
• PubChem SID: 164313405
• PubChem CID: 42937398

CALCULATED PROPERTIES

• Acid pKa: 8.07464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8797371
• LogD (pH = 7.4): -0.61932355
• Log P: 0.06899901
• Molar Refractivity: 41.2869 cm^3
• Polarizability: 16.147089 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.793

Product Information

• Purity: 95%