2-amino-4-benzylphenol

• ChemBase ID: 286183
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(c(ccc(c1)Cc1ccccc1)O)N
• Canonical SMILES: Oc1ccc(cc1N)Cc1ccccc1
• InChI: InChI=1S/C13H13NO/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8,14H2
• InChIKey: KELKWZKNBJTIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-benzylphenol
• IUPAC Traditional name: 2-amino-4-benzylphenol
• Synonyms: 2-amino-4-benzylphenol

Database IDs

• MDL Number: MFCD12402415
• PubChem SID: 180671714
• PubChem CID: 265002

CALCULATED PROPERTIES

• Acid pKa: 10.471085
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.883241
• LogD (pH = 7.4): 2.9314651
• Log P: 2.9325485
• Molar Refractivity: 62.4765 cm^3
• Polarizability: 23.455067 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%