4-benzyl-2-nitrophenol

• ChemBase ID: 286082
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: [N+](=O)(c1c(ccc(c1)Cc1ccccc1)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)Cc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
• InChIKey: NDIBMYMEBYRTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-nitrophenol
• IUPAC Traditional name: 4-benzyl-2-nitrophenol
• Synonyms: 4-benzyl-2-nitrophenol

Database IDs

• MDL Number: MFCD00086179
• PubChem SID: 180671613
• PubChem CID: 786374

CALCULATED PROPERTIES

• Acid pKa: 6.5793276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6670358
• LogD (pH = 7.4): 2.8449676
• Log P: 3.7014587
• Molar Refractivity: 65.1008 cm^3
• Polarizability: 24.14937 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 3.921

Product Information

• Purity: 95%