4-Nitroindan-1-one
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Basic information
- CAS
24623-25-4- Standard SMILES
O=C1CCc2c1cccc2[N+](=O)[O-]- InChIKey
QIIWEVWPOBNGLP-UHFFFAOYSA-N- Molecular formula
- C9H7NO3
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.04259308
Names & identifiers
- Preferred name
- 4-Nitroindan-1-one
- IUPAC
- 4-nitro-2,3-dihydroinden-1-one
- English name
- 4-Nitroindanone
- Molecular formula
- C9H7NO3
- Molecular weight
- 177.16
Names & synonyms
4-Nitroindan-1-oneEINECS 246-367-2DTXSID90179370NSC 225091RefChem:525958DTXCID20101861246-367-224623-25-44-Nitroindanone4-NITRO-1-INDANONE4-nitro-2,3-dihydro-1H-inden-1-one4-nitro-2,3-dihydroinden-1-one
Show more names
2,3-Dihydro-4-nitro-1H-inden-1-one2-(2,5-dimethylphenoxy)-1-cyclohexanone
4-Nitro-indan-1-one2,3-Dihydro-4-nitroinden-1-one1H-Inden-1-one, 2,3-dihydro-4-nitro-MFCD06656901887RZ2KVC6NSC-225091NSC2250914-nitroindane-1-one
Database identifiers
- CAS
24623-25-4- PubChem CID
- 90563
- DTXSID
DTXSID90179370- ChEMBL
CHEMBL146241- UNII
- 887RZ2KVC6
- EC Number
- 246-367-2
- Nikkaji
- J20.948A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 104 · 104-105 °C
- Boiling point
- 332.9 · 332.9±31.0 °C(Predicted)
- Density
- 1.396 · 1.396±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Off white to brown Solid
- InChI
- InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2
- InChIKey
- QIIWEVWPOBNGLP-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)CC1
- FDA UNII
- 887 RZ2KVC6 · 887RZ2KVC6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2914790090 · 2914790090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2914790090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Description4-Nitroindanone (4-Nitro-1-indanone) is an important chemical reagent used as a raw material in organic synthesis for the preparation of other cyclic compounds. In biology, it can inhibit the cysteine protease thioredoxin reductase and also interacts with cardiac potassium channels and is cytotoxic to human erythrocytes. In a rat model of atrial fibrillation, 4-nitro-1-indanone was found to have antiarrhythmic properties.
Uses4-Nitroindanone is a versatile building block, capable of undergoing microwave-assisted oxidation to form ninhydrins. 4-Nitroindanone also has pharmaceutical relevance, as its thiosemicarbazone derivative has anti-Trypanosoma cruzi properties.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
21 records
Compound notes
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