4-[(2-aminophenyl)methyl]phenol hydrochloride

• ChemBase ID: 261692
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c1(Cc2ccc(cc2)O)c(N)cccc1.Cl
• Canonical SMILES: Oc1ccc(cc1)Cc1ccccc1N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c14-13-4-2-1-3-11(13)9-10-5-7-12(15)8-6-10;/h1-8,15H,9,14H2;1H
• InChIKey: CVUDFLVTIMLZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminophenyl)methyl]phenol hydrochloride
• IUPAC Traditional name: 4-[(2-aminophenyl)methyl]phenol hydrochloride
• Synonyms: 4-[(2-aminophenyl)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD12912954
• PubChem SID: 164317602
• PubChem CID: 45791867

CALCULATED PROPERTIES

• Acid pKa: 10.122809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9226975
• LogD (pH = 7.4): 2.9316065
• Log P: 2.9325485
• Molar Refractivity: 62.4765 cm^3
• Polarizability: 23.453796 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%