(4-chloro-3-nitrophenyl)(phenyl)methanone

• ChemBase ID: 295884
• Molecular Formular: C13H8ClNO3
• Molecular Mass: 261.66052
• Monoisotopic Mass: 261.0192708
• SMILES: c1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccccc1
• InChI: InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H
• InChIKey: YBDBYPQFIMSFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)(phenyl)methanone
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)(phenyl)methanone
• Synonyms: 4-Chloro-3-nitrobenzophenone; 4-氯-3-硝基二苯甲酮

Database IDs

• CAS Number: 56107-02-9
• EC Number: 259-995-7
• MDL Number: MFCD00007081
• PubChem SID: 180681415
• PubChem CID: 41743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9766278
• LogD (pH = 7.4): 3.9766278
• Log P: 3.9766278
• Molar Refractivity: 67.7588 cm^3
• Polarizability: 25.766047 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C
• Boiling Point: 233-235°C/12mm

Safety Information

• RTECS: DJ0425000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%