bis(2,4-dinitrophenyl)methanone

• ChemBase ID: 178487
• Molecular Formular: C13H6N4O9
• Molecular Mass: 362.20814
• Monoisotopic Mass: 362.01347779
• SMILES: c1(cc(ccc1C(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H6N4O9/c18-13(9-3-1-7(14(19)20)5-11(9)16(23)24)10-4-2-8(15(21)22)6-12(10)17(25)26/h1-6H
• InChIKey: FAFWLBOSKDZHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4-dinitrophenyl)methanone
• IUPAC Traditional name: bis(2,4-dinitrophenyl)methanone
• Synonyms: Bis(2,4-dinitrophenyl)methanone; NSC 28668; NSC 48920; 2,2',4,4'-Tetranitrobenzophenone

Database IDs

• CAS Number: 71535-97-2
• PubChem SID: 164234397
• PubChem CID: 231884

CALCULATED PROPERTIES

• Acid pKa: 19.241385
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.1925356
• LogD (pH = 7.4): 3.1925356
• Log P: 3.1925356
• Molar Refractivity: 85.9323 cm^3
• Polarizability: 29.892519 Å^3
• Polar Surface Area: 200.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: Pale Yellow Solid
• Melting Point: 230°C