ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate

• ChemBase ID: 287230
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: O=C(OCC)/C=C/c1cccc([N+](=O)[O-])c1
• Canonical SMILES: CCOC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3/b7-6+
• InChIKey: QZEPRSLOWNHADS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate
• Synonyms: 3-Nitrocinnamic acid ethyl ester; Ethyl 3-nitrocinnamate; Ethyl 3-(3-nitrophenyl)acrylate; 3-硝基肉桂酸乙酯

Database IDs

• CAS Number: 5396-71-4
• EC Number: 226-415-9
• MDL Number: MFCD00017027
• Beilstein Number: 2618102
• PubChem SID: 180672761
• PubChem CID: 5354248

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.812106
• LogD (pH = 7.4): 2.812106
• Log P: 2.812106
• Molar Refractivity: 58.8981 cm^3
• Polarizability: 22.02457 Å^3
• Polar Surface Area: 69.44 Å^2

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%