3'-Nitro-4'-methylacetophenone

HCID 79246CAS 5333-27-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: YRBBMDOBWRUMEZ-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: 3'-Nitro-4'-methylacetophenone
IUPAC: 1-(4-methyl-3-nitrophenyl)ethanone
English name: 4-Methyl-3-nitroacetophenone
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

5333-27-71-(4-Methyl-3-nitrophenyl)ethanone4'-Methyl-3'-nitroacetophenone1-(4-methyl-3-nitrophenyl)ethan-1-oneEthanone, 1-(4-methyl-3-nitrophenyl)-Q5YGX5BNW53'-Nitro-4'-methylacetophenoneNSC 617NSC-617DTXSID9063790RefChem:484714DTXCID3041403

Show more names

SKL3344-Methyl-3-4-ACETYL-2-NITROTOLUENE3-NITRO-4-METHYL ACETOPHENONE4-METHYL-3-NITROACETOPHENONE 99%1-(4-methyl-3-nitrophenyl)-ethanon

963-349-64-METHYL-3-NITROACETOPHENONEMFCD000338583-nitro-4-methylacetophenon1-(4-methyl-3-nitro-phenyl)ethanone1-acetyl-4-methyl-3-nitrobenzeneNSC617UNII-Q5YGX5BNW5

Database identifiers

CAS: 5333-27-7
PubChem CID: 79246
DTXSID: DTXSID9063790
UNII: Q5YGX5BNW5
EC Number: 963-349-6
Nikkaji: J421.758F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 57 · 57-61 °C
Boiling point: 256.4 · 256.4±20.0 °C(Predicted)
Density: 1.201 · 1.201±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: White to light yellow Solid
BRN: 1953352 · 1953352
CAS DataBase Reference: 5333 · 5333-27-7(CAS DataBase Reference)
FDA UNII: 5 YGX5BNW5 · Q5YGX5BNW5
EPA Substance Registry System: 1 · Ethanone, 1-(4-methyl-3-nitrophenyl)- (5333-27-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
TSCA: TSCA listed
HS Code: 2902900000 · 2902900000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.