3-Nitrobenzonitrile - CAS 619-24-9
Catalog: |
BB031331 |
Product Name: |
3-Nitrobenzonitrile |
CAS: |
619-24-9 |
Synonyms: |
Benzonitrile, 3-nitro-; Benzonitrile, m-nitro-; 1-Cyano-3-nitrobenzene; 3-Cyano-1-nitrobenzene; 3-Cyanonitrobenzene; m-Cyanonitrobenzene; m-Nitrobenzonitrile; NSC 5382 |
Related CAS: | 12402-46-9 (3-Nitrobenzonitrile radical anion)
|
IUPAC Name: | 3-nitrobenzonitrile |
Molecular Weight: | 148.12 |
Molecular Formula: | C7H4N2O2 |
Canonical SMILES: | C1=CC(=CC(=C1)[N+](=O)[O-])C#N |
InChI: | InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H |
InChI Key: | RUSAWEHOGCWOPG-UHFFFAOYSA-N |
Boiling Point: | 292°C |
Melting Point: | 116°C |
Density: | 1.31±0.1 g/cm3 |
Appearance: | Pale yellow powder with an almond-like odor |
MDL: | MFCD00007194 |
LogP: | 1.98968 |
Vapor Pressure: | 0.00217 [mmHg] |
GHS Hazard Statement: | H301 (15.22%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P312, P321, P322, P330, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22611397 | 20120101 | Electrospray ionization mass spectrometry: a technique to access the information beyond the molecular weight of the analyte | International journal of analytical chemistry |
19854660 | 20100101 | New reagents for increasing ESI multiple charging of proteins and protein complexes | Journal of the American Society for Mass Spectrometry |
15221029 | 20040701 | DNA display III. Solid-phase organic synthesis on unprotected DNA | PLoS biology |
Complexity: | 200 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 148.027277375 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 148.027277375 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 69.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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