4-[(phenylamino)methyl]phenol hydrochloride

• ChemBase ID: 261767
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: N(Cc1ccc(cc1)O)c1ccccc1.Cl
• Canonical SMILES: Oc1ccc(cc1)CNc1ccccc1.Cl
• InChI: InChI=1S/C13H13NO.ClH/c15-13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12;/h1-9,14-15H,10H2;1H
• InChIKey: NYCYUCZUPKBQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912981
• PubChem SID: 164317677
• PubChem CID: 45791891

CALCULATED PROPERTIES

• Acid pKa: 9.489153
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.855676
• LogD (pH = 7.4): 2.863287
• Log P: 2.8669317
• Molar Refractivity: 62.8453 cm^3
• Polarizability: 23.532482 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.422

Product Information

• Purity: 95%