ethyl (2E)-3-(4-nitrophenyl)prop-2-enoate

• ChemBase ID: 109679
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: CCOC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3
• InChIKey: PFBQVGXIMLXCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-nitrophenyl)prop-2-enoate; ethyl 3-(4-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-nitrophenyl)prop-2-enoate; ethyl 3-(4-nitrophenyl)prop-2-enoate
• Synonyms: Ethyl 4-nitrocinnamate, predominantly trans; ETHYL p-NITROCINNAMATE; 4-Nitrocinnamic acid ethyl ester; Ethyl 4-nitrocinnamate; Ethyl 3-(4-nitrophenyl)acrylate; 4-硝基肉桂酸乙酯，主要为反式; 4-硝基肉桂酸乙酯

Database IDs

• CAS Number: 953-26-4
• EC Number: 213-463-0
• MDL Number: MFCD00007380
• Beilstein Number: 2052533
• PubChem SID: 162096317; 24848403
• PubChem CID: 1268038

CALCULATED PROPERTIES

• 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: 22.024607 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.); 138-140°C

Safety Information

• RTECS: GE0353332
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: O2NC6H4CH=CHCO2C2H5

DETAILS

MP Biomedicals - 05212163

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139300

Packaging
5 g in glass bottle