Ethyl 4,4,4-trichloroacetoacetate - CAS 3702-98-5
Catalog: |
BB023173 |
Product Name: |
Ethyl 4,4,4-trichloroacetoacetate |
CAS: |
3702-98-5 |
Synonyms: |
ethyl 4,4,4-trichloro-3-oxobutanoate |
IUPAC Name: | ethyl 4,4,4-trichloro-3-oxobutanoate |
Description: | Ethyl 4,4,4-trichloroacetoacetate (CAS# 3702-98-5) is a reagent used in the sunthesis of heterocyclic compounds. |
Molecular Weight: | 233.48 |
Molecular Formula: | C6H7Cl3O3 |
Canonical SMILES: | CCOC(=O)CC(=O)C(Cl)(Cl)Cl |
InChI: | InChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3 |
InChI Key: | XGIRWPYENXRJMZ-UHFFFAOYSA-N |
Boiling Point: | 226.4 °C at 760 mmHg |
Density: | 1.437 g/cm3 |
MDL: | MFCD00043329 |
LogP: | 1.87890 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-104230914-A | 1,2,4-triazole compounds and preparation method thereof | 20140826 |
AU-2014304562-A1 | Thieno[2,3-c]pyrans as CFTR modulators | 20130808 |
AU-2014304562-B2 | Thieno(2,3-c)pyrans as CFTR modulators | 20130808 |
AU-2014304562-B8 | Thieno[2,3-c]pyrans as CFTR modulators | 20130808 |
CA-2919776-A1 | Thieno[2,3-c]pyrans as cftr modulators | 20130808 |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 231.946077 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 231.946077 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 43.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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