4-[4-(aminomethyl)phenyl]phenol hydrochloride

• ChemBase ID: 253545
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c1(c2ccc(cc2)O)ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C13H13NO.ClH/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;/h1-8,15H,9,14H2;1H
• InChIKey: HXEDNOYUBKSWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)phenyl]phenol hydrochloride
• IUPAC Traditional name: 4-[4-(aminomethyl)phenyl]phenol hydrochloride
• Synonyms: 4'-(aminomethyl)-1,1'-biphenyl-4-ol hydrochloride

Database IDs

• MDL Number: MFCD09054666
• PubChem SID: 164309455
• PubChem CID: 16280329

CALCULATED PROPERTIES

• Acid pKa: 10.036207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.54255706
• LogD (pH = 7.4): 0.4162494
• Log P: 1.9887601
• Molar Refractivity: 61.6485 cm^3
• Polarizability: 25.358526 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%
• Salt Data: HCl