3,5-Dinitrobenzotrifluoride - CAS 401-99-0
Catalog: |
BB024364 |
Product Name: |
3,5-Dinitrobenzotrifluoride |
CAS: |
401-99-0 |
Synonyms: |
1,3-dinitro-5-(trifluoromethyl)benzene |
IUPAC Name: | 1,3-dinitro-5-(trifluoromethyl)benzene |
Description: | 3,5-Dinitrobenzotrifluoride (CAS# 401-99-0) is a versatile building blocks in the synthesis of nitro-containing compounds. It is used in the preparation of 4-Methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]-1H-imidazole (M323715). |
Molecular Weight: | 236.10 |
Molecular Formula: | C7H3F3N2O4 |
Canonical SMILES: | C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F |
InChI: | InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H |
InChI Key: | QZADIXWDDVQVKM-UHFFFAOYSA-N |
Boiling Point: | 127-129 °C (9 torr) |
Density: | 1.61 g/cm3 |
Appearance: | Light yellow crystalline powder |
MDL: | MFCD00007233 |
LogP: | 3.56820 |
GHS Hazard Statement: | H315 (97.83%): 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 |
Publication Number | Title | Priority Date |
CN-111732544-A | Method for synthesizing 3- (4-methyl-1H-imidazole-1-yl) -5- (trifluoromethyl) aniline | 20200623 |
WO-2021026479-A1 | Small molecule inhibitors of s1p2 receptor and uses thereof | 20190807 |
CN-108530364-A | A kind of crystal form of 3- (4- methyl-1 H-imidazole-1-groups) -5- 5-trifluoromethylaniline mono-hydrochloric salts and its application | 20180410 |
CN-108530364-B | Crystal form of 3- (4-methyl-1H-imidazole-1-yl) -5-trifluoromethyl aniline monohydrochloride and application thereof | 20180410 |
WO-2019196802-A1 | Crystal form of 3-(4-methyl-1h-imidazol-1-yl)-5-trifluoromethylaniline monohydrochloride and use thereof | 20180410 |
PMID | Publication Date | Title | Journal |
19058972 | 20090115 | Redox-active dinitrodiphenylthioethers against Leishmania: synthesis, structure-activity relationships and mechanism of action studies | Bioorganic & medicinal chemistry |
11504630 | 20010801 | Synthesis and biological evaluation of methoxyphenyl porphyrin derivatives as potential photodynamic agents | Bioorganic & medicinal chemistry |
Complexity: | 274 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 236.00449107 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 236.00449107 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 91.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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