3-Chloro-4-fluoro-5-nitrobenzotrifluoride - CAS 101646-02-0
Catalog: |
BB000576 |
Product Name: |
3-Chloro-4-fluoro-5-nitrobenzotrifluoride |
CAS: |
101646-02-0 |
Synonyms: |
1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene |
IUPAC Name: | 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene |
Description: | 3-Chloro-4-fluoro-5-nitrobenzotrifluoride can be used as pyrolyl-tRNA synthetase inhibitors. It can also be used to treat various diseases, including nervous and mental disorders and inflammatory diseases, caused by abnormal intracellular signaling, that can include acetylcholine. |
Molecular Weight: | 243.54 |
Molecular Formula: | C7H2ClF4NO2 |
Canonical SMILES: | C1=C(C=C(C(=C1[N+](=O)[O-])F)Cl)C(F)(F)F |
InChI: | InChI=1S/C7H2ClF4NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H |
InChI Key: | JVOKKJHIEVEFEB-UHFFFAOYSA-N |
Boiling Point: | 200 °C |
Melting Point: | 200 °C (lit.) |
Purity: | 95 % |
Density: | 1.607 g/mL at 25 °C (lit.) |
Appearance: | Colorless solid |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD00674108 |
LogP: | 3.92930 |
GHS Hazard Statement: | H302 (11.63%): 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, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CA-3049643-A1 | Novel heterocyclic compound, its preparation method, and pharmaceutical composition comprising the same | 20170207 |
JP-2020506197-A | Novel heterocyclic compound, production method thereof and pharmaceutical composition containing the same | 20170207 |
KR-102084772-B1 | Novel hetero-ring compound, its preparation method, and pharmaceutical composition comprising the same | 20170207 |
KR-20180091770-A | Novel hetero-ring compound, its preparation method, and pharmaceutical composition comprising the same | 20170207 |
TW-201831463-A | Novel heterocyclic compound, preparation method thereof and pharmaceutical composition containing the same | 20170207 |
Complexity: | 254 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 242.9710186 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 242.9710186 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 45.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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