3,3,3-Trifluoropropionic acid - CAS 2516-99-6
Catalog: |
BB018776 |
Product Name: |
3,3,3-Trifluoropropionic acid |
CAS: |
2516-99-6 |
Synonyms: |
3,3,3-trifluoropropanoic acid |
IUPAC Name: | 3,3,3-trifluoropropanoic acid |
Description: | 3,3,3-Trifluoropropionic acid (CAS# 2516-99-6) is used as a ion-pairing reagents in LC/ESI-MS. |
Molecular Weight: | 128.05 |
Molecular Formula: | C3H3F3O2 |
Canonical SMILES: | C(C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C3H3F3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8) |
InChI Key: | KSNKQSPJFRQSEI-UHFFFAOYSA-N |
Boiling Point: | 146 °C |
Melting Point: | 9.7 °C |
Purity: | 95 % |
Density: | 1.45 g/cm3 |
Appearance: | Clear colorless liquid |
MDL: | MFCD00153292 |
LogP: | 1.02340 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21538638 | 20111001 | Parahydrogen-induced polarization (PHIP) hyperpolarized MR receptor imaging in vivo: a pilot study of 13C imaging of atheroma in mice | NMR in biomedicine |
19915083 | 20100201 | Experimental exposure to 1,1,1,3,3-pentafluoropropane (HFC-245fa): uptake and disposition in humans | Toxicological sciences : an official journal of the Society of Toxicology |
19573548 | 20090915 | Biotransformation of trans-1,1,1,3-tetrafluoropropene (HFO-1234ze) | Toxicology and applied pharmacology |
18397071 | 20080407 | On the computation and contribution of conductivity in molecular ionic liquids | The Journal of chemical physics |
15821916 | 20050801 | Expression and characterization of a thermostable serine protease (TfpA) from Thermomonospora fusca YX in Pichia pastoris | Applied microbiology and biotechnology |
Complexity: | 95.2 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.00851382 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.00851382 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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