Diethyl fluoromalonate - CAS 685-88-1
Catalog: |
BB033589 |
Product Name: |
Diethyl fluoromalonate |
CAS: |
685-88-1 |
Synonyms: |
diethyl 2-fluoropropanedioate |
IUPAC Name: | diethyl 2-fluoropropanedioate |
Description: | Diethyl fluoromalonate (CAS# 685-88-1) is used in preparation of Heterocyclic compounds as protein kinase inhibitors. |
Molecular Weight: | 178.16 |
Molecular Formula: | C7H11FO4 |
Canonical SMILES: | CCOC(=O)C(C(=O)OCC)F |
InChI: | InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 |
InChI Key: | GOWQBFVDZPZZFA-UHFFFAOYSA-N |
Boiling Point: | 121-122 °C (30 mmHg) |
Purity: | > 95.0 % (GC) |
Density: | 1.129 g/cm3 |
Appearance: | Clear colourless to pale yellow liquid |
MDL: | MFCD00009139 |
LogP: | 0.45070 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113461643-A | Synthesis method of 4-methylbenzenesulfonic acid [ (3-fluoro-oxetan-3-yl) methyl ] ester | 20210720 |
CN-113480429-A | Synthetic method of alpha-fluoroacrylate | 20210629 |
CN-113336774-A | Substituted chiral diaryl macrocycles as TRK inhibitors | 20210625 |
CN-112290086-A | Lithium battery electrolyte, lithium battery and preparation method of lithium battery | 20201029 |
CN-213336924-U | Sampling device for synthesizing fluoro diethyl malonate | 20200910 |
PMID | Publication Date | Title | Journal |
22355607 | 20110101 | Solving quantum ground-state problems with nuclear magnetic resonance | Scientific reports |
11798329 | 20020125 | Palladium-catalyzed arylation of malonates and cyanoesters using sterically hindered trialkyl- and ferrocenyldialkylphosphine ligands | The Journal of organic chemistry |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.06413699 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.06413699 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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