CAS 5292-45-5 Dimethyl nitroterephthalate (HCID 21364)

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Basic information

CAS: 5292-45-5
Standard SMILES: COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChIKey: PAYWCKGMOYQZAW-UHFFFAOYSA-N
Molecular formula: C10H9NO6
Average molar mass: 239.18 g/mol
Monoisotopic mass: 239.04298701

Names & identifiers

Preferred name: Dimethyl nitroterephthalate
IUPAC: dimethyl 2-nitrobenzene-1,4-dicarboxylate
English name: Dimethyl nitroterephthalate
Molecular formula: C10H9NO6
Molecular weight: 239.18

Names & synonyms

Dimethyl 2-nitroterephthalateDimethyl nitroterephthalate5292-45-51,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl esterTerephthalic acid, nitro-, dimethyl ester59QLU09DZ4NSC 5056NSC-5056EINECS 226-134-1DTXSID50222231,4-Benzenedicarboxylic acid, 2-nitro-, 1,4-dimethyl esterDIMETHYL 2-NITRO-1,4-BENZENEDICARBOXYLATE

Show more names

2-NitroRARECHEM AL BF 0920DIMETHYL2-NITROTEREPHTALATEDithyl 2-NitroterephthalateDimethyl-2-nitroterephthalatDimethylNitroterephthalate>2-Nitro dimethyl terphthalate2-NITRO DIMETHYL TEREPHTHALATE

EC 226-134-1RefChem:588293DTXCID402223226-134-1Dimethyl 2-nitrobenzene-1,4-dicarboxylateDimethyl2-nitroterephthalateMFCD00008422SCHEMBL559830

Database identifiers

CAS: 5292-45-5
PubChem CID: 21364
DTXSID

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 98.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 323

Physicochemical properties

Melting point: 73 · 73-76 °C(lit.)
Boiling point: 381.83 °C · 381.83°C (rough estimate)
Density: 1.272 · 1.272
vapor pressure: 0.014 Pa · 0.014Pa at 20℃
refractive index: 1.531 · 1.5310 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Powder
color: White to Almost white
Water Solubility: INSOLUBLE
BRN: 1993064 · 1993064
LogP: 1.78 at · 1.78 at 23℃ and pH3.6
CAS DataBase Reference: 5292 · 5292-45-5(CAS DataBase Reference)
FDA UNII: 59 QLU09DZ4 · 59QLU09DZ4
EPA Substance Registry System: 1 · 1,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl ester (5292-45-5)
Symbol(GHS): 9 · GHS09

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.