2-(aminomethyl)phenol hydrochloride

• ChemBase ID: 266419
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: c1(c(O)cccc1)CN.Cl
• Canonical SMILES: NCc1ccccc1O.Cl
• InChI: InChI=1S/C7H9NO.ClH/c8-5-6-3-1-2-4-7(6)9;/h1-4,9H,5,8H2;1H
• InChIKey: RTKWXHAMMQCKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)phenol hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)phenol hydrochloride
• Synonyms: 2-(aminomethyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD15209668
• PubChem SID: 164322329
• PubChem CID: 22058465

CALCULATED PROPERTIES

• Acid pKa: 8.32269
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.154139
• LogD (pH = 7.4): -1.0316718
• Log P: -0.18066746
• Molar Refractivity: 36.5123 cm^3
• Polarizability: 14.301682 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%