Diethyl bromomalonate - CAS 685-87-0
Catalog: |
BB033588 |
Product Name: |
Diethyl bromomalonate |
CAS: |
685-87-0 |
Synonyms: |
diethyl 2-bromopropanedioate |
IUPAC Name: | diethyl 2-bromopropanedioate |
Description: | Diethyl bromomalonate (CAS# 685-87-0) is a chemical constituent of the asymmetric cyclopropanation of chalcones. Also used in the preparation of nanaplatforms for NIR imaging-guided photodynamic therapy of cancer cells. |
Molecular Weight: | 239.06 |
Molecular Formula: | C7H11BrO4 |
Canonical SMILES: | CCOC(=O)C(C(=O)OCC)Br |
InChI: | InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 |
InChI Key: | FNJVDWXUKLTFFL-UHFFFAOYSA-N |
Boiling Point: | 233-235 °C |
Purity: | 92 % |
Density: | 1.402 g/cm3 |
Appearance: | Clear colourless to slightly yellow liquid |
MDL: | MFCD00009138 |
LogP: | 0.87610 |
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 |
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PMID | Publication Date | Title | Journal |
22568038 | 20120301 | Synthesis and biological studies of triazolo-/thiadiazolo-benzoxazines | Acta poloniae pharmaceutica |
21793488 | 20110902 | K2CO3-promoted domino reactions: construction of functionalized 2,3-dihydrobenzofurans and clofibrate analogues | The Journal of organic chemistry |
21548647 | 20110629 | Gd2@C79N: isolation, characterization, and monoadduct formation of a very stable heterofullerene with a magnetic spin state of S = 15/2 | Journal of the American Chemical Society |
19471195 | 20090507 | The reaction of diethyl bromomalonate with p-tert-butylthia-calix[4]arene: an approach to asymmetrical derivatives | Molecules (Basel, Switzerland) |
18930566 | 20090301 | Synthesis and molluscicidal activity of some new thiophene, thiadiazole and pyrazole derivatives | European journal of medicinal chemistry |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 237.98407 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 237.98407 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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