ethyl (2E)-3-(2-fluoro-5-nitrophenyl)prop-2-enoate

• ChemBase ID: 65972
• Molecular Formular: C11H10FNO4
• Molecular Mass: 239.1998032
• Monoisotopic Mass: 239.05938603
• SMILES: [N+](=O)(c1cc(/C=C/C(=O)OCC)c(cc1)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(/C=C/C(=O)OCC)c(cc1)F
• InChI: InChI=1S/C11H10FNO4/c1-2-17-11(14)6-3-8-7-9(13(15)16)4-5-10(8)12/h3-7H,2H2,1H3/b6-3+
• InChIKey: MIOPWTLOGXFJHE-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(2-fluoro-5-nitrophenyl)prop-2-enoate; ethyl 3-(2-fluoro-5-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(2-fluoro-5-nitrophenyl)prop-2-enoate; ethyl 3-(2-fluoro-5-nitrophenyl)prop-2-enoate
• Synonyms: Ethyl (2E)-3-(2-fluoro-5-nitrophenyl)prop-2-enoate; Ethyl (E)-3-(2-Fluoro-5-nitrophenyl)acrylate; Ethyl (2E)-3-(2-Fluoro-5-nitrophenyl)prop-2-enoate; Ethyl trans-2-fluoro-5-nitrocinnamate

Database IDs

• CAS Number: 91319-50-5
• MDL Number: MFCD22124782
• PubChem SID: 162031711
• PubChem CID: 66545221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9548078
• LogD (pH = 7.4): 2.9548078
• Log P: 2.9548078
• Molar Refractivity: 60.1187 cm^3
• Polarizability: 21.789583 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%