2-nitro-4-phenylphenol

• ChemBase ID: 52457
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(cc(c(cc1)O)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)c1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H
• InChIKey: JDDNJJBXFOLPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-phenylphenol
• IUPAC Traditional name: 4-phenyl-2-nitrophenol
• Synonyms: 4-Hydroxy-3-nitrobiphenyl; 2-nitro-4-phenylphenol; 2-Nitro-4-phenylphenol; 4-Hydroxy-3-nitrobiphenyl; 3-nitro[1,1'-biphenyl]-4-ol; 3羟基-4-硝基联苯

Database IDs

• CAS Number: 885-82-5
• EC Number: 212-946-3
• MDL Number: MFCD00014694
• Beilstein Number: 2331623
• PubChem SID: 162057220
• PubChem CID: 13447

CALCULATED PROPERTIES

• Acid pKa: 6.594506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2236035
• LogD (pH = 7.4): 2.4126508
• Log P: 3.25689
• Molar Refractivity: 59.4956 cm^3
• Polarizability: 23.733261 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69°C; 69 - 71°C; 69-70°C
• Hydrophobicity(logP): 3.742

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%