3-Methoxy-5-nitrobenzotrifluoride - CAS 328-79-0
Catalog: |
BB021454 |
Product Name: |
3-Methoxy-5-nitrobenzotrifluoride |
CAS: |
328-79-0 |
Synonyms: |
1-methoxy-3-nitro-5-(trifluoromethyl)benzene |
IUPAC Name: | 1-methoxy-3-nitro-5-(trifluoromethyl)benzene |
Description: | 3-Methoxy-5-nitrobenzotrifluoride (CAS# 328-79-0) is a useful research chemical. |
Molecular Weight: | 221.13 |
Molecular Formula: | C8H6F3NO3 |
Canonical SMILES: | COC1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F |
InChI: | InChI=1S/C8H6F3NO3/c1-15-7-3-5(8(9,10)11)2-6(4-7)12(13)14/h2-4H,1H3 |
InChI Key: | NCPVPJVRLLHBEL-UHFFFAOYSA-N |
Boiling Point: | 246.9 °C at 760 mmHg |
Melting Point: | 36-38 °C |
Purity: | 95 % |
Density: | 1.392 g/cm3 |
Appearance: | White to yellow powder or crystals |
MDL: | MFCD00010446 |
LogP: | 3.14540 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
US-10118890-B2 | Trifluoromethoxylation of arenes via intramolecular trifluoromethoxy group migration | 20141010 |
US-10676424-B2 | Trifluoromethoylation of arenes via intramolecular trifluoromethoxy group migration | 20141010 |
US-2017298008-A1 | Trifluoromethoxylation of arenes via intramolecular trifluoromethoxy group migration | 20141010 |
US-2019016670-A1 | Trifluoromethoxylation of arenes via intramolecular trifluoromethoxy group migration | 20141010 |
US-2020262784-A1 | Trifluoromethoxylation of arenes via intramolecular trifluoromethoxy group migration | 20141010 |
Complexity: | 238 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 221.02997754 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 221.02997754 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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