4-[(E)-2-(4-nitrophenyl)ethenyl]phenol

• ChemBase ID: 295653
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1cc(ccc1/C=C/c1ccc(cc1)O)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H/b2-1+
• InChIKey: OETQWIHJPIESQB-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-nitrophenyl)ethenyl]phenol
• IUPAC Traditional name: 4-[(E)-2-(4-nitrophenyl)ethenyl]phenol
• Synonyms: 4-Hydroxy-4'-nitrostilbene; 4-羟基-4-硝基芪

Database IDs

• CAS Number: 19221-08-0
• EC Number: 000-000-0
• MDL Number: MFCD00017044
• Beilstein Number: 2505854
• PubChem SID: 180681184
• PubChem CID: 759250

CALCULATED PROPERTIES

• Acid pKa: 9.246366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9494283
• LogD (pH = 7.4): 3.9433992
• Log P: 3.9495058
• Molar Refractivity: 69.8142 cm^3
• Polarizability: 25.965271 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-209°C

Safety Information

• 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: 98%