1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene

• ChemBase ID: 52961
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: C(c1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2
• InChIKey: BSNKHEKTRWNNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene
• IUPAC Traditional name: 4,4'-dinitrobibenzyl
• Synonyms: 4,4'-Dinitrobibenzyl

Database IDs

• CAS Number: 736-30-1
• MDL Number: MFCD00014719
• PubChem SID: 162057724
• PubChem CID: 69776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.389577
• LogD (pH = 7.4): 4.389577
• Log P: 4.389577
• Molar Refractivity: 75.0456 cm^3
• Polarizability: 27.199772 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%