4-(Trifluoromethylthio)benzoyl chloride - CAS 330-14-3
Catalog: |
BB021520 |
Product Name: |
4-(Trifluoromethylthio)benzoyl chloride |
CAS: |
330-14-3 |
Synonyms: |
4-(trifluoromethylsulfanyl)benzoyl chloride |
IUPAC Name: | 4-(trifluoromethylsulfanyl)benzoyl chloride |
Description: | 4-(Trifluoromethylthio)benzoyl chloride (CAS# 330-14-3) is a reactant in the preparation of anthranilic acids as selective and dual PPAR/FXR ligands. |
Molecular Weight: | 240.63 |
Molecular Formula: | C8H4ClF3OS |
Canonical SMILES: | C1=CC(=CC=C1C(=O)Cl)SC(F)(F)F |
InChI: | InChI=1S/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H |
InChI Key: | BCMFTOCCLOAGBP-UHFFFAOYSA-N |
Boiling Point: | 229-230 °C |
Purity: | 98 % |
Density: | 1.445 g/cm3 |
MDL: | MFCD01631632 |
LogP: | 3.67750 |
GHS Hazard Statement: | H226 (85.11%): Flammable liquid and vapor [Warning Flammable liquids] |
Precautionary Statement: | P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P370+P378, P403+P235, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
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Complexity: | 211 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.9623481 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.9623481 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 42.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.2 |
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