1-(4-Nitrophenyl)propan-2-one
Basic information
- CAS
5332-96-7- Standard SMILES
CC(=O)Cc1ccc([N+](=O)[O-])cc1- InChIKey
GEWWCWZGHNIUBW-UHFFFAOYSA-N- Molecular formula
- C9H9NO3
- Average molar mass
- 179.17 g/mol
- Monoisotopic mass
- 179.05824315
Names & identifiers
- Preferred name
- 1-(4-Nitrophenyl)propan-2-one
- IUPAC
- 1-(4-nitrophenyl)propan-2-one
- English name
- 4-Nitrophenylacetone
- Molecular formula
- C9H9NO3
- Molecular weight
- 179.17
Names & synonyms
1-(4-nitrophenyl)propan-2-oneRefChem:425985676-546-44-Nitrophenylacetone5332-96-72-Propanone, 1-(4-nitrophenyl)-1-(4-nitrophenyl)-2-propanone1-(4-Nitrophenyl)acetoneMFCD00051518NSC-5811-(4-nitrophenyl)-propan-2-one1-(4-nitro-phenyl)-propan-2-one
Show more names
NSC 581(P-NITROPHENYL)ACETONE4-Nitrophenylacetone,98%1-(p-Nitrophenyl)-2-propanone4-Nitrophenylacetone (API SM)4-NITROPHENYLACETONE USP/EP/BP
(4-Nitrophenyl)acetoneNSC581p-Nitrophenylazetonp-nitrophenylacetoneMethyl 4-nitrobenzyl ketoneSCHEMBL434941-(4-Nitrophenyl)acetone #ACP3Y27F99
Database identifiers
- CAS
5332-96-7- PubChem CID
- 219367
- DTXSID
DTXSID60277054- UNII
- ACP3Y27F99
- EC Number
- 676-546-4
- Nikkaji
- J410.619I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 63 · 63-64°C
- Boiling point
- 158 · 158-160 °C(Press: 5 Torr)
- Density
- 1.212 · 1.212±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water, soluble in usual organic solvents.
- BRN
- 1953054 · 1953054
- InChI
- InChI=1S/C9H9NO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
- InChIKey
- GEWWCWZGHNIUBW-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C([N+]([O-])=O)C=C1)C(=O)C
- CAS DataBase Reference
- 5332 · 5332-96-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is applied as an intermediate in organic synthesis.
Upstream & downstream products
Downstream products
Related reactions
15 records
Compound notes
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