4-(Trifluoromethyl)thiazole-5-carboxylic acid - CAS 167548-89-2
Catalog: |
BB076950 |
Product Name: |
4-(Trifluoromethyl)thiazole-5-carboxylic acid |
CAS: |
167548-89-2 |
Synonyms: |
5-Thiazolecarboxylic acid, 4-(trifluoromethyl)- |
IUPAC Name: | 4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid |
Molecular Weight: | 197.14 |
Molecular Formula: | C5H2F3NO2S |
Canonical SMILES: | C1=NC(=C(S1)C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C5H2F3NO2S/c6-5(7,8)3-2(4(10)11)12-1-9-3/h1H,(H,10,11) |
InChI Key: | LGMYDWYBEAWGAV-UHFFFAOYSA-N |
Boiling Point: | 288.3±40.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.668±0.06 g/cm3 (Predicted) |
Storage: | Store at 2-8°C |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 196 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.97583397 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.97583397 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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