1-(4-Nitrophenyl)propan-2-one

HCID 219367CAS 5332-96-7

Substructure search Find similar structures

Basic information

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 Å²
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
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 23 · 23-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

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.