(2-chloro-5-nitrophenyl)(phenyl)methanone

• ChemBase ID: 112449
• Molecular Formular: C13H8ClNO3
• Molecular Mass: 261.66052
• Monoisotopic Mass: 261.0192708
• SMILES: [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8ClNO3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H
• InChIKey: HRPHZUAPQWJPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-nitrophenyl)(phenyl)methanone
• IUPAC Traditional name: (2-chloro-5-nitrophenyl)(phenyl)methanone
• Synonyms: 5-NITRO-2-CHLORO BENZOPHENONE; 2-Chloro-5-nitrobenzophenone; (2-Chloro-5-nitrophenyl)(phenyl)methanone; 2-氯-5-硝基二苯甲酮

Database IDs

• CAS Number: 34052-37-4
• EC Number: 251-811-3
• MDL Number: MFCD00007295
• PubChem SID: 162097590; 24847353
• PubChem CID: 118591

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: 68.763 cm^3
• Polarizability: 25.749262 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-84°C; 83-85 °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: 36/37/38; 51/53
• Safety Statements: 26-37-60; 61
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H3(NO2)COC6H5

DETAILS

MP Biomedicals - 05224005

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 117889

Packaging
25, 100 g in poly bottle