3-(Trifluoroacetyl)indole - CAS 14618-45-2
Catalog: |
BB010052 |
Product Name: |
3-(Trifluoroacetyl)indole |
CAS: |
14618-45-2 |
Synonyms: |
2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone; 2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone |
IUPAC Name: | 2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone |
Description: | 3-(Trifluoroacetyl)indole (CAS# 14618-45-2) is a useful research chemical for the synthesis of cyclopenta[b]indolines via Pd-Catalyzed Dearomative [3 + 2] Cycloaddition. |
Molecular Weight: | 213.16 |
Molecular Formula: | C10H6F3NO |
Canonical SMILES: | C1=CC=C2C(=C1)C(=CN2)C(=O)C(F)(F)F |
InChI: | InChI=1S/C10H6F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H |
InChI Key: | LCMDCXWSHDFQKP-UHFFFAOYSA-N |
Boiling Point: | 308.6 °C at 760 mmHg |
Density: | 1.423 g/cm3 |
Solubility: | 20.2 [ug/mL] (The mean of the results at pH 7.4) |
MDL: | MFCD00182114 |
LogP: | 2.91290 |
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 |
Publication Number | Title | Priority Date |
CN-111825594-A | (Z) -beta-trifluoromethyl dehydrotryptophan compound and synthetic method and application thereof | 20200818 |
CN-110927314-A | Method for detecting novel psychoactive substance 5,6-MDAI | 20191206 |
CN-106946758-A | A kind of synthetic method of 3 (trifluoroacetyl) indole derivativeses | 20170307 |
CN-106946758-B | A kind of synthetic method of 3- (trifluoroacetyl) indole derivatives | 20170307 |
AU-2017213768-A1 | Benzopyrazole compounds and analogues thereof | 20160201 |
PMID | Publication Date | Title | Journal |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 264 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.04014830 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.04014830 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 32.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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