3-Fluoro-5-methoxy-4-nitrobenzonitrile - CAS 1137869-92-1
Catalog: |
BB065381 |
Product Name: |
3-Fluoro-5-methoxy-4-nitrobenzonitrile |
CAS: |
1137869-92-1 |
Synonyms: |
3-Fluoro-5-methoxy-4-nitrobenzonitrile |
IUPAC Name: | 3-fluoro-5-methoxy-4-nitrobenzonitrile |
Molecular Weight: | 196.14 |
Molecular Formula: | C8H5FN2O3 |
Canonical SMILES: | COC1=C(C(=CC(=C1)C#N)F)[N+](=O)[O-] |
InChI: | InChI=1S/C8H5FN2O3/c1-14-7-3-5(4-10)2-6(9)8(7)11(12)13/h2-3H,1H3 |
InChI Key: | RMIUUPBNJHYNJG-UHFFFAOYSA-N |
References: | Appari, R. D., et. al. PCT Int. Appl., 302 (2010). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 270 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.02842019 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.02842019 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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