2-benzyl-4-nitrophenol

• ChemBase ID: 250771
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: [N+](=O)(c1cc(c(cc1)O)Cc1ccccc1)[O-]
• Canonical SMILES: Oc1ccc(cc1Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO3/c15-13-7-6-12(14(16)17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
• InChIKey: LPZJACDNYUKILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07685916
• PubChem SID: 164306681
• PubChem CID: 7131473

CALCULATED PROPERTIES

• Acid pKa: 7.1453023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6918108
• LogD (pH = 7.4): 3.2602675
• Log P: 3.7014587
• Molar Refractivity: 65.1008 cm^3
• Polarizability: 24.147081 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%