3-(Trifluoromethyl)benzoic acid - CAS 454-92-2
Catalog: |
BB025893 |
Product Name: |
3-(Trifluoromethyl)benzoic acid |
CAS: |
454-92-2 |
Synonyms: |
3-(trifluoromethyl)benzoic acid |
IUPAC Name: | 3-(trifluoromethyl)benzoic acid |
Description: | 3-(Trifluoromethyl)benzoic acid (CAS# 454-92-2) is a useful research chemical. |
Molecular Weight: | 190.12 |
Molecular Formula: | C8H5F3O2 |
Canonical SMILES: | C1=CC(=CC(=C1)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) |
InChI Key: | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
Boiling Point: | 238.4 °C (775 mmHg) |
Melting Point: | 104-106 °C |
Purity: | 95 % |
Density: | 1.403 g/cm3 |
Appearance: | White to light yellow crystal powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00002519 |
LogP: | 2.40360 |
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 |
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PMID | Publication Date | Title | Journal |
22219880 | 20111101 | 2-(4-Fluoro-phen-yl)-2-oxoethyl 3-(trifluoro-meth-yl)benzoate | Acta crystallographica. Section E, Structure reports online |
21837005 | 20110701 | 2-(4-Chloro-phen-yl)-2-oxoethyl 3-(trifluoro-meth-yl)benzoate | Acta crystallographica. Section E, Structure reports online |
15909980 | 20050531 | Insulin allosteric behavior: detection, identification, and quantification of allosteric states via 19F NMR | Biochemistry |
15318801 | 20040101 | Polymeric drugs with prolonged sustained delivery of specific anti-aggregant agents for platelets: kinetic analysis of the release mechanism | Journal of biomaterials science. Polymer edition |
12433476 | 20021119 | Photoinduced electron transfer and chemical alpha-deoxygenation of D-galactono-1,4-lactone. Synthesis of 2-deoxy-D-lyxo-hexofuranosides | Carbohydrate research |
Complexity: | 200 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 190.02416388 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 190.02416388 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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