1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
Basic information
- CAS
56136-84-6- Standard SMILES
CC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2- InChIKey
BQONDGIXVHVIIR-UHFFFAOYSA-N- Molecular formula
- C9H7NO5
- Average molar mass
- 209.16 g/mol
- Monoisotopic mass
- 209.03242232
Names & identifiers
- Preferred name
- 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
- IUPAC
- 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone
- English name
- 4,5-Methylenedioxy-2-nitroacetophenone
- Molecular formula
- C9H7NO5
- Molecular weight
- 209.16
Names & synonyms
1-(6-nitro-1,3-benzodioxol-5-yl)ethanone1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-oneEINECS 260-010-8QL3R95RDL8Ethanone, 1-(6-nitro-1,3-benzodioxol-5-yl)-DTXSID40204666RefChem:74596DTXCID7012715756136-84-61-(6-Nitrobenzo[d][1,3]dioxol-5-yl)ethanone4',5'-Methylenedioxy-2'-nitroacetophenone4,5-METHYLENEDIOXY-2-NITROACETOPHENONE
Show more names
4',5'-(Methylenedioxy)-2'-nitroacetophenone
1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethan-1-oneMFCD000530451-(6-Nitrobenzo[d][1,3]dioxol-5-yl)ethan-1-one5-Acetyl-6-nitrobenzodioxole5-Acetyl-6-nitro-1,3-benzodioxole1-(5-nitrobenzo[d][1,3]dioxol-6-yl)ethanone4',5'-methylenedixoy-2'-nitroacetophenoneUNII-QL3R95RDL8
Database identifiers
- CAS
56136-84-6- PubChem CID
- 92022
- DTXSID
DTXSID40204666- UNII
- QL3R95RDL8
- EC Number
- 260-010-8
- Nikkaji
- J267.361D
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 287
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 121 · 121-123°C
- Boiling point
- 392.4 · 392.4±42.0 °C(Predicted)
- Density
- 1.452 · 1.452±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Appearance
- Off-white to light yellow Solid
- Water Solubility
- Insoluble in water.
- BRN
- 199756 · 199756
- FDA UNII
- 3 R95RDL8 · QL3R95RDL8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P271
- Safety Statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2932190090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280-P271
Chemistry & industry
Applications
Uses4',5'-Methylenedioxy-2'-nitroacetophenone is used as an intermediate in organic syntheses and in chemical research.
Upstream & downstream products
Downstream products
Related reactions
7 records
Compound notes
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