(2E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 88022
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: O=C(c1ccccc1)/C=C/c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H11NO3/c17-15(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)16(18)19/h1-11H
• InChIKey: KTXHLWZQKQDFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one; 3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one; 3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
• Synonyms: 2-(2-Nitrobenzylidene)acetophenone; 2-Nitrochalcone; 2-Nitrochalcone; 2-硝基查耳酮

Database IDs

• CAS Number: 7473-93-0
• MDL Number: MFCD00031069
• PubChem SID: 162075062
• PubChem CID: 5337611

CALCULATED PROPERTIES

• Acid pKa: 15.417627
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8303094
• LogD (pH = 7.4): 3.8303094
• Log P: 3.8303094
• Molar Refractivity: 73.1975 cm^3
• Polarizability: 27.185612 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

• Storage Warning: Irritant
• 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: 97%