(3-nitrophenyl)(phenyl)methanone

• ChemBase ID: 10317
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: O=C(c1cccc(c1)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H
• InChIKey: MFYLRNKOXORIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)(phenyl)methanone
• IUPAC Traditional name: 3-nitrophenyl phenyl ketone
• Synonyms: (3-nitrophenyl)(phenyl)methanone; 3-Nitrobenzophenone; 3-Nitrobenzophenone; (3-Nitrophenyl)(phenyl)methanone; 3-Benzoylnitrobenzene; 3-Nitrobenzophenone 98%; 3-硝基二苯甲酮

Database IDs

• CAS Number: 2243-80-3
• EC Number: 218-819-9
• MDL Number: MFCD00007257
• PubChem SID: 24855332; 160973624
• PubChem CID: 75243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3725832
• LogD (pH = 7.4): 3.3725832
• Log P: 3.3725832
• Molar Refractivity: 63.9582 cm^3
• Polarizability: 23.83187 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.); 92-94°C; 94 - 96°C
• Hydrophobicity(logP): 3.085

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: O2NC6H4COC6H5

DETAILS

Sigma Aldrich - 253820

Packaging
5 g in glass bottle