Ethyl 2-(Trifluoromethyl)thiazole-5-carboxylate - CAS 131748-96-4
Catalog: |
BB007491 |
Product Name: |
Ethyl 2-(Trifluoromethyl)thiazole-5-carboxylate |
CAS: |
131748-96-4 |
Synonyms: |
2-(trifluoromethyl)-5-thiazolecarboxylic acid ethyl ester; ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate |
IUPAC Name: | ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate |
Description: | Ethyl 2-(Trifluoromethyl)thiazole-5-carboxylate (CAS# 131748-96-4) is a useful research chemical. |
Molecular Weight: | 225.19 |
Molecular Formula: | C7H6F3NO2S |
Canonical SMILES: | CCOC(=O)C1=CN=C(S1)C(F)(F)F |
InChI: | InChI=1S/C7H6F3NO2S/c1-2-13-5(12)4-3-11-6(14-4)7(8,9)10/h3H,2H2,1H3 |
InChI Key: | KQTWGECEHUVSPX-UHFFFAOYSA-N |
Boiling Point: | 194.801 °C at 760 mmHg |
Density: | 1.407 g/cm3 |
Appearance: | Liquid |
Storage: | Sealed in dry, 2-8 °C |
MDL: | MFCD09055619 |
LogP: | 2.33860 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P313, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2018281131-A1 | Pyrazolopyrimidine PDE9 inhibitors | 20170608 |
CA-3064938-A1 | Pyrazolopyrimidine pde9 inhibitors | 20170608 |
EP-3634964-A1 | Pyrazolopyrimidine pde9 inhibitors | 20170608 |
US-2018354955-A1 | Pyrazolopyrimidine pde9 inhibitors | 20170608 |
US-2020140445-A1 | Pyrazolopyrimidine pde9 inhibitors | 20170608 |
Complexity: | 222 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 225.00713409 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 225.00713409 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 67.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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