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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 75798Generated: October 23, 2026

1,3-Benzodioxole, 5-nitro-

5-nitrobenzo[d][1,3]dioxole · 5-NITRO-1,3-BENZODIOXOLE · SKL012 · forOxolinicacid · NITROBENZODIOXOLE · 4-Nitrobenzodioxole · 5-Nitrobenzodioxole · 5-Nitro Pepper Ring

https://huagongshe.com/en/chemical/75798

1,3-Benzodioxole, 5-nitro- molecular structure

Identifiers & Physical Properties

CAS No.2620-44-2
Molecular formulaC7H5NO4
Average molar mass167.12 g/mol
Monoisotopic mass167.02185764 g/mol
SMILESO=[N+]([O-])c1ccc2c(c1)OCO2
InChIKeySNWQAKNKGGOVMO-UHFFFAOYSA-N
PubChem CID75798
ChEMBLCHEMBL379408
EC No.220-055-6
DTXSIDDTXSID5062558

Chemical & Physical Properties

XLogP1.4
Topological polar surface area64.3
Hydrogen bond donors0
Hydrogen bond acceptors4
Rotatable bonds0
Heavy atoms12
Formal charge0
Complexity190
Chemical classesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesDensity
Physical DescriptionYellow crystalline powder[Alfa Aesar MSDS]
Melting point146-148 °C (lit.)
Boiling point295.67°C (rough estimate)
Density1.5216 (rough estimate)
Refractive index1.6280 (estimate)
Flash point289 °F
Storage conditionsStore at room temperature
Solubilityacetone: soluble2.5%, clear to slightly hazy, yellow
Physical statepowder to crystal
ColorLight yellow to Yellow to Orange
BRN169063
InChI1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKeySNWQAKNKGGOVMO-UHFFFAOYSA-N
SMILES[O-][N+](=O)c1ccc2OCOc2c1
CAS DataBase Reference2620-44-2(CAS DataBase Reference)
FDA UNII8934AS6CY6
NIST Chemistry Reference1,3-Benzodioxole, 5-nitro-(2620-44-2)
EPA Substance Registry System1,3-Benzodioxole, 5-nitro- (2620-44-2)
UNSPSC Code12352100
NACRESNA.22
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH302+H312+H332
GHS precautionary statementsP261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Personal protective equipment (PPE)dust mask type N95 (US), Eyeshields, Gloves
Hazard symbolsXn,Xi
Risk statements (R)20/21/22
Safety statements (S)36
Water hazard class (WGK)3
Hazard NoteIrritant
TSCA inventory statusTSCA listed
Customs code29329990
Storage class11 - Combustible Solids
Hazard classAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & Regulations

GHS classificationWarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazards summaryAn irritantHarmful by ingestion, inhalation, and skin absorption[Alfa Aesar MSDS] See Piperonal. See Nitrobenzene.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Personal protective equipment (PPE)dust mask type N95 (US), Eyeshields, Gloves
Water hazard class (WGK)3
TSCA inventory statusTSCA listed
Customs code29329990
Risk statements (R)20/21/22
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsXn,Xi
hazard_noteIrritant
Safety statements (S)36
Storage class11 - Combustible Solids
GHS hazard statementsH302+H312+H332
Hazard classAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
GHS precautionary statementsP261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Applications & Uses

Uses

1,2-(Methylenedioxy)-4-nitrobenzene undergoes continuous hydrogenation in supercritical CO2 with poly siloxane-supported noble metal catalyst in small flow reactor.

General Description

1,2-(Methylenedioxy)-4-nitrobenzene undergoes continuous hydrogenation in supercritical CO2 with poly siloxane-supported noble metal catalyst in small flow reactor.