1-nitro-4-phenylbenzene

• ChemBase ID: 83380
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: [N+](=O)(c1ccc(cc1)c1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: BAJQRLZAPXASRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-phenylbenzene
• IUPAC Traditional name: P-nitrobiphenyl
• Synonyms: 4-nitro-1,1'-biphenyl; p-Phenylnitrobenzene; 4-(4-Nitrophenyl)benzene; 4-Nitro-1,1'-biphenyl; NSC 1324; 4-Nitrobiphenyl

Database IDs

• CAS Number: 92-93-3
• MDL Number: MFCD00007342
• PubChem SID: 162070498
• PubChem CID: 7114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5604553
• LogD (pH = 7.4): 3.5604553
• Log P: 3.5604553
• Molar Refractivity: 57.5147 cm^3
• Polarizability: 23.15611 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Warning: Moisture and Temperature Sensitive

Product Information

• Purity: 95+%