(4-methoxyphenyl)(4-nitrophenyl)methanone

• ChemBase ID: 59345
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c1-19-13-8-4-11(5-9-13)14(16)10-2-6-12(7-3-10)15(17)18/h2-9H,1H3
• InChIKey: DXVSAELNVPXMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)(4-nitrophenyl)methanone
• IUPAC Traditional name: (4-methoxyphenyl)(4-nitrophenyl)methanone
• Synonyms: (4-Methoxyphenyl)(4-nitrophenyl)methanone; 4-Methoxy-4'-nitrobenzophenone; 4-Methoxy-4'-nitrobenzophenone; 4-甲氧基-4'-硝基苯并苯基酮

Database IDs

• CAS Number: 1151-94-6
• MDL Number: MFCD00178348
• PubChem SID: 162064108
• PubChem CID: 347772

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2149117
• LogD (pH = 7.4): 3.2149117
• Log P: 3.2149117
• Molar Refractivity: 69.4172 cm^3
• Polarizability: 26.36237 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C; 125-127°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%