(4-nitrophenyl)(phenyl)methanone

• ChemBase ID: 110805
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: [O-][N+](=O)c1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H
• InChIKey: ZYMCBJWUWHHVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)(phenyl)methanone
• IUPAC Traditional name: (4-nitrophenyl)(phenyl)methanone
• Synonyms: 4-Nitrobenzophenone; p-NITROBENZOPHENONE; (4-Nitrophenyl)(phenyl)methanone; 4-硝基二苯甲酮

Database IDs

• CAS Number: 1144-74-7
• EC Number: 214-542-2
• MDL Number: MFCD00007354
• Beilstein Number: 1912753
• PubChem SID: 24897469; 162096578
• PubChem CID: 70839

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: 62.954 cm^3
• Polarizability: 23.83219 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138 °C(lit.); 136-138°C; 137-139 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: ≥98.0% (HPLC); 95+%; 99%
• Grade: purum
• Linear Formula: O2NC6H4COC6H5

DETAILS

MP Biomedicals - 05216414

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N12058

Packaging
25 g in poly bottle
5 g in glass bottle