bis(4-chloro-3-nitrophenyl)methanone

• ChemBase ID: 137906
• Molecular Formular: C13H6Cl2N2O5
• Molecular Mass: 341.10314
• Monoisotopic Mass: 339.96537666
• SMILES: c1cc(c(cc1C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H6Cl2N2O5/c14-9-3-1-7(5-11(9)16(19)20)13(18)8-2-4-10(15)12(6-8)17(21)22/h1-6H
• InChIKey: SOJWEAJNHAWZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-chloro-3-nitrophenyl)methanone
• IUPAC Traditional name: bis(4-chloro-3-nitrophenyl)methanone
• Synonyms: 4,4′-Dichloro-3,3′-dinitrobenzophenone; 4,4'-二氯-3,3'-二硝基苯甲酮

Database IDs

• CAS Number: 7498-65-9
• MDL Number: MFCD00049368
• PubChem SID: 162232167; 24865768
• PubChem CID: 348301

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5206566
• LogD (pH = 7.4): 4.5206566
• Log P: 4.5206566
• Molar Refractivity: 80.8925 cm^3
• Polarizability: 29.747154 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: [ClC6H3(NO2)]2CO