ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
Basic information
- CAS
19310-52-2- Standard SMILES
CCOC(=O)/C(C#N)=C/c1cccc(F)c1- InChIKey
KRAONHPSLKXRMO-UXBLZVDNSA-N- Molecular formula
- C12H10FNO2
- Average molar mass
- 219.21 g/mol
- Monoisotopic mass
- 219.06955672
Names & identifiers
- Preferred name
- ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
- IUPAC
- ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
- English name
- 2-Propenoic acid, 2-cyano-3-(3-fluorophenyl)-, ethyl ester
- Molecular formula
- C12H10FNO2
- Molecular weight
- 219.21
Names & synonyms
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoateNSC63638819310-52-2ethyl (2E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate2-Cyano-3-(3-fluorophenyl)-acrylic acid ethyl esterMLS000709416CHEMBL1365190KRAONHPSLKXRMO-UXBLZVDNSA-NDTXSID601326752HMS2665O17AKOS000572078NSC-636388
Show more names
Ethyl 2-cyano-3-(3-fluorophenyl)-2-propenoateethyl (2Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoate2-Propenoic acid, 2-cyano-3-(3-fluorophenyl)-, ethyl ester
SMR000290083Ethyl 2-cyano-3-(3-fluorophenyl)acrylateST502418562-Cyano-3-(3-fluoro-phenyl)-acrylicacidethylesterEthyl (2E)-2-cyano-3-(3-fluorophenyl)-2-propenoate #
Database identifiers
- CAS
19310-52-2- PubChem CID
- 803189
- DTXSID
DTXSID601326752- ChEMBL
CHEMBL1365190- Nikkaji
- J1.449.214C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
Solubility28.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 86 · 86-88 °C(Solv: acetone (67-64-1); water (7732-18-5))
- Boiling point
- 330.7 · 330.7±32.0 °C(Predicted)
- Density
- 1.212 · 1.212±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
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