Basic information
- Standard SMILES
O=[N+]([O-])c1ccc2c(c1)OCO2- InChIKey
SNWQAKNKGGOVMO-UHFFFAOYSA-N- Molecular formula
- C7H5NO4
- Average molar mass
- 167.12 g/mol
- Monoisotopic mass
- 167.02185764
Names & identifiers
- Preferred name
- 1,3-Benzodioxole, 5-nitro-
- IUPAC
- 5-nitro-1,3-benzodioxole
- English name
- 1,2-(Methylenedioxy)-4-nitrobenzene
- Molecular formula
- C7H5NO4
- Molecular weight
- 167.12
Names & synonyms
2620-44-25-Nitro-1,3-benzodioxole1,2-(Methylenedioxy)-4-nitrobenzene1,3-Benzodioxole, 5-nitro-5-Nitrobenzodioxole3,4-(Methylenedioxy)-1-nitrobenzeneBenzene, 1,2-(methylenedioxy)-4-nitro-NSC 5562EINECS 220-055-6DTXSID50625585Nitrobenzodioxole5Nitro1,3benzodioxole
Show more names
SKL012forOxolinicacidNITROBENZODIOXOLE4-Nitrobenzodioxole5-Nitro Pepper Ring5-nitro-3-benzodioxole6-Nitro-1,3-benzodioxole
RefChem:4138371,3Benzodioxole, 5nitroDTXCID30374623,4(Methylenedioxy)1nitrobenzeneBenzene, 1,2(methylenedioxy)4nitro220-055-6InChI=1/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H5-nitrobenzo[d][1,3]dioxole
Database identifiers
- CAS
2620-44-2- PubChem CID
- 75798
- DTXSID
DTXSID5062558- ChEMBL
CHEMBL379408- UNII
- 8934AS6CY6
- EC Number
- 220-055-6
- Nikkaji
- J25.376F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesDensity
Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 146 · 146-148 °C (lit.)
- Boiling point
- 295.67 °C · 295.67°C (rough estimate)
- Density
- 1.5216 · 1.5216 (rough estimate)
- refractive index
- 1.628 · 1.6280 (estimate)
- Flash point
- 289 °F · 289 °F
- storage temp.
- Store at room temperature
- solubility
- 2.5 %, · acetone: soluble2.5%, clear to slightly hazy, yellow
- form
- powder to crystal
- color
- Light yellow to Yellow to Orange
- BRN
- 169063 · 169063
- InChI
- 1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
- InChIKey
- SNWQAKNKGGOVMO-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc2OCOc2c1
- CAS DataBase Reference
- 2620 · 2620-44-2(CAS DataBase Reference)
- FDA UNII
- 8934 AS6CY6 · 8934AS6CY6
- NIST Chemistry Reference
- 1 · 1,3-Benzodioxole, 5-nitro-(2620-44-2)
- EPA Substance Registry System
- 1 · 1,3-Benzodioxole, 5-nitro- (2620-44-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29329990 · 29329990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (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.
Hazard information
Hazards SummaryAn irritant; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See Piperonal. See Nitrobenzene.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29329990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzodioxole, 5-nitro-: INACTIVE
Applications
Uses1,2-(Methylenedioxy)-4-nitrobenzene undergoes continuous hydrogenation in supercritical CO2 with poly siloxane-supported noble metal catalyst in small flow reactor.
General Description1,2-(Methylenedioxy)-4-nitrobenzene undergoes continuous hydrogenation in supercritical CO2 with poly siloxane-supported noble metal catalyst in small flow reactor.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
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