4-[amino(phenyl)methyl]phenol

• ChemBase ID: 249223
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: C(c1ccc(cc1)O)(c1ccccc1)N
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1)N
• InChI: InChI=1S/C13H13NO/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13,15H,14H2
• InChIKey: SORXTEGDLMCGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[amino(phenyl)methyl]phenol
• IUPAC Traditional name: 4-[amino(phenyl)methyl]phenol
• Synonyms: 4-[amino(phenyl)methyl]phenol

Database IDs

• CAS Number: 81123-45-7
• MDL Number: MFCD06655632
• PubChem SID: 164305133
• PubChem CID: 4962203

CALCULATED PROPERTIES

• Acid pKa: 9.634237
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.33377773
• LogD (pH = 7.4): 0.95183456
• Log P: 2.1414704
• Molar Refractivity: 60.7951 cm^3
• Polarizability: 23.928577 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%