Dimethyl Nitroterephthalate - CAS 5292-45-5
Catalog: |
BB027985 |
Product Name: |
Dimethyl Nitroterephthalate |
CAS: |
5292-45-5 |
Synonyms: |
2-nitrobenzene-1,4-dicarboxylic acid dimethyl ester; dimethyl 2-nitrobenzene-1,4-dicarboxylate |
IUPAC Name: | dimethyl 2-nitrobenzene-1,4-dicarboxylate |
Description: | Dimethyl Nitroterephthalate (CAS# 5292-45-5) is a useful research chemical. |
Molecular Weight: | 239.18 |
Molecular Formula: | C10H9NO6 |
Canonical SMILES: | COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-] |
InChI: | InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3 |
InChI Key: | PAYWCKGMOYQZAW-UHFFFAOYSA-N |
Boiling Point: | 353.2 °C at 760 mmHg |
Melting Point: | 73-76°C |
Flash Point: | 160.2°C |
Density: | 1.35 g/cm3 |
Appearance: | Light yellow crystalline powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00008422 |
LogP: | 1.69120 |
Refractive Index: | 1.537 |
Stability: | Stable at room temperature in closed containers under normal storage and handling conditions. |
GHS Hazard Statement: | H335 (11.76%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H401 (94.12%): Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]; H411 (94.12%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P261, P271, P273, P304+P340, P319, P391, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
JP-2021130079-A | Liquid fixed quantity discharge device | 20200218 |
JP-2021050276-A | Ink, method of manufacturing the ink, and temperature indicator using the ink | 20190925 |
WO-2021059568-A1 | Ink, method for producing said ink, and temperature indicator using said ink | 20190925 |
JP-2020098169-A | Heat treatment apparatus, heat treatment method, and article management system using the same | 20181219 |
JP-2020079761-A | Temperature indicator and article management system using the same | 20181114 |
PMID | Publication Date | Title | Journal |
21581072 | 20081031 | Dimethyl 2-nitro-terephthalate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 323 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.04298701 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.04298701 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 98.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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