4'-Fluoro-3'-nitroacetophenone

HCID 2734612

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Basic information

CAS: 400-93-1
Standard SMILES: CC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: PTCNZDJJIOLIKQ-UHFFFAOYSA-N
Molecular formula: C8H6FNO3
Average molar mass: 183.14 g/mol
Monoisotopic mass: 183.03317127

Names & identifiers

Preferred name: 4'-Fluoro-3'-nitroacetophenone
IUPAC: 1-(4-fluoro-3-nitrophenyl)ethanone
English name: 4'-Fluoro-3'-nitroacetophenone
Molecular formula: C8H6FNO3
Molecular weight: 183.14

Names & synonyms

4'-Fluoro-3'-nitroacetophenone400-93-11-(4-fluoro-3-nitrophenyl)ethanoneDTXSID60370392RefChem:506111DTXCID80321427626-780-84-Fluoro-3-nitroacetophenone1-(4-fluoro-3-nitrophenyl)ethan-1-oneMFCD00115369ETHANONE, 1-(4-FLUORO-3-NITROPHENYL)-1-(4-fluoro-3-nitro-phenyl)ethanone

Show more names

4′-Fluor-3′-nitroacetophenon4-Fluoro-3-nitroacetophneone4-FLUORO-3'-NITROACETOPHENONE4'-Fluoro-3'-notroacetophenone4'-Fluoro-3'-nitroacetophenone>4'-Fluoro-3'-nitroacetophenone,98%

4'-Fluoro-3'-nitroacetophneone1-acetyl-4-fluoro-3-nitrobenzene3-NITRO-4-FLUOROACETOPHENONE1-(4-fluoro-3-nitrophenyl)-ethanone3'-NITRO-4'-FLUOROACETOPHENONE3-Nitro-4-fluoracetophenonSCHEMBL91574'-Fuoro-3'-nitroacetophenone

Database identifiers

CAS: 400-93-1
PubChem CID: 2734612
DTXSID: DTXSID60370392
EC Number: 626-780-8
Nikkaji: J2.016.130B

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 47 · 47-51 °C
Boiling point: 118 · 118-120°C 0,8mm
Density: 1.336 · 1.336±0.06 g/cm3(Predicted)
Flash point: 118 · 118-120°C/0.8mm
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder
color: Light yellow
BRN: 2211976 · 2211976
InChI: 1S/C8H6FNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
InChIKey: PTCNZDJJIOLIKQ-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(F)c(c1)[N+]([O-])=O
CAS DataBase Reference: 400 · 400-93-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29143990 · 29143990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 45 reports by companies from 5 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29143990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4''-Fluoro-3''-nitroacetophenone is used as reactant/reagent in preparation of substituted furans via copper-catalyzed radical addition of acetophenones to alkynes.