1-[(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene

• ChemBase ID: 83376
• Molecular Formular: C13H8N4O8
• Molecular Mass: 348.22462
• Monoisotopic Mass: 348.03421324
• SMILES: [N+](=O)(c1cc(ccc1Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H8N4O8/c18-14(19)10-3-1-8(12(6-10)16(22)23)5-9-2-4-11(15(20)21)7-13(9)17(24)25/h1-4,6-7H,5H2
• InChIKey: MTDLIOADHKERAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene
• IUPAC Traditional name: 1-[(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene
• Synonyms: 1-(2,4-dinitrobenzyl)-2,4-dinitrobenzene; Bis(2,4-dinitrophenyl)methane; 1,1'-Methylenebis[2,4-dinitro-benzene; NSC 32297; NSC 48921; 2,2',4,4'-Tetranitrodiphenylmethane

Database IDs

• CAS Number: 1817-76-1
• MDL Number: MFCD00100046
• PubChem SID: 162070494
• PubChem CID: 233592

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.8249767
• LogD (pH = 7.4): 3.8249767
• Log P: 3.8249767
• Molar Refractivity: 85.094 cm^3
• Polarizability: 29.508572 Å^3
• Polar Surface Area: 183.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 175°C