1-Nitropentane - CAS 628-05-7
Catalog: |
BB031813 |
Product Name: |
1-Nitropentane |
CAS: |
628-05-7 |
Synonyms: |
1-nitropentane |
IUPAC Name: | 1-nitropentane |
Description: | 1-Nitropentane, has been used as organic nitrogen (ON) standard in quantitative method for the speciation of ON within ambient atmospheric aerosol. |
Molecular Weight: | 117.15 |
Molecular Formula: | C5H11NO2 |
Canonical SMILES: | CCCCC[N+](=O)[O-] |
InChI: | InChI=1S/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3 |
InChI Key: | BVALZCVRLDMXOQ-UHFFFAOYSA-N |
Boiling Point: | 75-76 °C / 23 mmHg (lit.) |
Density: | 0.952 g/cm3 |
Appearance: | Colorless to yellow liquid |
LogP: | 1.97650 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-110511147-A | A kind of restoring method of nitroolefin | 20190916 |
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PMID | Publication Date | Title | Journal |
18661964 | 20080821 | Vibrational spectroscopy of nitroalkane chains using electron autodetachment and ar predissociation | The journal of physical chemistry. A |
Complexity: | 67.3 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 117.078978594 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 117.078978594 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 45.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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