bis(3-nitrophenyl)methanone

• ChemBase ID: 109421
• Molecular Formular: C13H8N2O5
• Molecular Mass: 272.21302
• Monoisotopic Mass: 272.04332137
• SMILES: [O-][N+](=O)c1cc(ccc1)C(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H
• InChIKey: BSDKBWGNIJMCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-nitrophenyl)methanone
• IUPAC Traditional name: bis(3-nitrophenyl)methanone
• Synonyms: 3,3'-DINITROBENZOPHENONE; 3,3′-Dinitrobenzophenone; 3,3'-Dinitrobenzophenone; 3,3′-二硝基苯甲酮; 3,3'-二硝基苯甲酮

Database IDs

• CAS Number: 21222-05-9
• MDL Number: MFCD00039740
• Beilstein Number: 1888002
• PubChem SID: 24865765; 162094821
• PubChem CID: 96690

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3125672
• LogD (pH = 7.4): 3.3125672
• Log P: 3.3125672
• Molar Refractivity: 69.2745 cm^3
• Polarizability: 25.775066 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °C(lit.); 153-155°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: (O2NC6H4)2CO

DETAILS

Sigma Aldrich - 411787

Packaging
10 g in glass bottle