2-Propanone, 1-(2-nitrophenoxy)-

HCID 79239CAS 5330-66-5

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Basic information

Standard SMILES: CC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: PYVMIAYOZLGBQM-UHFFFAOYSA-N
Molecular formula: C9H9NO4
Average molar mass: 195.17 g/mol
Monoisotopic mass: 195.05315777

Names & identifiers

Preferred name: 2-Propanone, 1-(2-nitrophenoxy)-
IUPAC: 1-(2-nitrophenoxy)propan-2-one
English name: 1-(2-NITROPHENOXY)ACETONE
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

5330-66-52-Propanone, 1-(2-nitrophenoxy)-1-(2-Nitrophenoxy)-2-propanoneNSC 2506DTXSID0063783RefChem:478552DTXCID60413931-(2-nitrophenoxy)acetone1-(2-nitrophenoxy)propan-2-oneMFCD00024219o-nitrophenoxyacetoneNSC-2506

Show more names

CHEMBRDG-BB 7118831(2-NITROPHENOXY)-2-PROPANONE1-(2-nitrophenoxy)acetone(SALTDATA: FREE)

NSC2506o-nitrophenoxyacetonNitrophenoxyacetone, o-Z5WWN9Z5C8SCHEMBL11461761-(2-nitrophenoxy)-propan-2-oneALBB-023085SBB071545

Database identifiers

CAS: 5330-66-5
PubChem CID: 79239
DTXSID: DTXSID0063783
UNII: Z5WWN9Z5C8
EC Number: 837-458-3
Nikkaji: J1.586.236J

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 69 ° · 69°
Boiling point: 69 °C · 69°C
Density: 1 · 1+-.0.06 g/cm3(Predicted)
form: solid
InChI: 1S/C9H9NO4/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
InChIKey: PYVMIAYOZLGBQM-UHFFFAOYSA-N
SMILES: O=C(C)COC1=CC=CC=C1[N+]([O-])=O
EPA Substance Registry System: 2 · 2-Propanone, 1-(2-nitrophenoxy)- (5330-66-5)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids