4-(aminomethyl)phenol hydrochloride

• ChemBase ID: 254026
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: c1(ccc(cc1)CN)O.Cl
• Canonical SMILES: NCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C7H9NO.ClH/c8-5-6-1-3-7(9)4-2-6;/h1-4,9H,5,8H2;1H
• InChIKey: AYCWODLBKTWJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)phenol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)phenol hydrochloride
• Synonyms: 4-(aminomethyl)phenol hydrochloride

Database IDs

• CAS Number: 696-60-6
• MDL Number: MFCD09403771
• PubChem SID: 164309936
• PubChem CID: 16214988

CALCULATED PROPERTIES

• Acid pKa: 9.084825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1862464
• LogD (pH = 7.4): -1.2048606
• Log P: 0.08014379
• Molar Refractivity: 36.5123 cm^3
• Polarizability: 14.301436 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.427

Product Information

• Purity: 95%
• Salt Data: HCl