2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid - CAS 117724-63-7
Catalog: |
BB003991 |
Product Name: |
2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid |
CAS: |
117724-63-7 |
Synonyms: |
2-methyl-4-(trifluoromethyl)-5-thiazolecarboxylic acid; 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid |
IUPAC Name: | 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid |
Description: | 2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylic Acid can be used to prepare a fungicidal mixture. |
Molecular Weight: | 211.16 |
Molecular Formula: | C6H4F3NO2S |
Canonical SMILES: | CC1=NC(=C(S1)C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C6H4F3NO2S/c1-2-10-4(6(7,8)9)3(13-2)5(11)12/h1H3,(H,11,12) |
InChI Key: | REKJPVUFKQYMHW-UHFFFAOYSA-N |
Boiling Point: | 285.5 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.57 g/cm3 |
Storage: | Keep in dark place, Sealed in dry, Room Temperature |
MDL: | MFCD00173295 |
LogP: | 2.16850 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21577949 | 20090919 | 2-Methyl-4-trifluoro-meth-yl-1,3-thia-zole-5-carboxylic acid | Acta crystallographica. Section E, Structure reports online |
Complexity: | 220 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 210.99148403 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 210.99148403 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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