Diethyl chloromalonate - CAS 14064-10-9
Catalog: |
BB009092 |
Product Name: |
Diethyl chloromalonate |
CAS: |
14064-10-9 |
Synonyms: |
diethyl 2-chloropropanedioate |
IUPAC Name: | diethyl 2-chloropropanedioate |
Description: | A compound used in the models of aquatic toxicity developed (QSAR). Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis. |
Molecular Weight: | 194.61 |
Molecular Formula: | C7H11ClO4 |
Canonical SMILES: | CCOC(=O)C(C(=O)OCC)Cl |
InChI: | InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 |
InChI Key: | WLWCQKMQYZFTDR-UHFFFAOYSA-N |
Boiling Point: | 221-222 °C |
Purity: | 97 % |
Density: | 1.204 g/cm3 |
Appearance: | Clear colourless liquid |
Storage: | Inert atmosphere, 2-8 °C |
LogP: | 0.72000 |
GHS Hazard Statement: | H314 (93.18%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P261, P264, P271, P273, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P391, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113501757-A | Preparation and refining method of high-purity diethyl chloropropionate | 20210730 |
WO-2020245724-A1 | Multifunctional fluorinated compound, fluorinated polymers made from the compound, and related methods | 20190604 |
US-2020198313-A1 | Surface treatment to enhance bonding of composite materials | 20181220 |
WO-2020132509-A1 | Surface treatment to enhance bonding of composite materials | 20181220 |
EP-3898205-A1 | Surface treatment to enhance bonding of composite materials | 20181220 |
PMID | Publication Date | Title | Journal |
17252129 | 20070207 | Ring expansion reactions of 4-amino-1,1-dioxo-[1,2,3,5]-thiatriazoles | Organic & biomolecular chemistry |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.0345865 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.0345865 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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