3-Fluoro-5-(trifluoromethyl)benzonitrile - CAS 149793-69-1
Catalog: |
BB010446 |
Product Name: |
3-Fluoro-5-(trifluoromethyl)benzonitrile |
CAS: |
149793-69-1 |
Synonyms: |
3-fluoro-5-(trifluoromethyl)benzonitrile; 3-fluoro-5-(trifluoromethyl)benzonitrile |
IUPAC Name: | 3-fluoro-5-(trifluoromethyl)benzonitrile |
Description: | 3-Fluoro-5-(trifluoromethyl)benzonitrile (CAS# 149793-69-1) is a reagent used in the synthesis of cholesteryl ester transfer protein (CETP) inhibitors in the treatment of high cholesterol. Also used in the preparation of substituted pyrimidines with dithioacetals for antimicrobial activity. |
Molecular Weight: | 189.11 |
Molecular Formula: | C8H3F4N |
Canonical SMILES: | C1=C(C=C(C=C1C(F)(F)F)F)C#N |
InChI: | InChI=1S/C8H3F4N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H |
InChI Key: | AYNUKEDZAYOEGG-UHFFFAOYSA-N |
Boiling Point: | 179.9 °C at 760 mmHg |
Density: | 1.37 g/cm3 |
Appearance: | Liquid |
MDL: | MFCD00061282 |
LogP: | 2.71618 |
GHS Hazard Statement: | H302 (93.62%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020108720-A1 | Novel tetrazine compounds for in vivo imaging | 20181130 |
EP-3887359-A1 | Novel tetrazine compounds for in vivo imaging | 20181130 |
WO-2019196802-A1 | Crystal form of 3-(4-methyl-1h-imidazol-1-yl)-5-trifluoromethylaniline monohydrochloride and use thereof | 20180410 |
EP-3782988-A1 | Crystal form of 3-(4-methyl-1h-imidazol-1-yl)-5-trifluoromethylaniline monohydrochloride and use thereof | 20180410 |
US-2021139433-A1 | Crystal form of 3-(4-methyl-1h-imidazol-1-yl)-5-trifluoromethylaniline monohydrochloride and use thereof | 20180410 |
Complexity: | 226 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 189.02016175 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 189.02016175 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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