5'-Fluoro-2'-hydroxy-3'-nitroacetophenone

HCID 2758984

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Grundinformationen

CAS: 70978-39-1
Standard-SMILES: CC(=O)c1cc(F)cc([N+](=O)[O-])c1O
InChIKey: YVTPUCHIOSGVSH-UHFFFAOYSA-N
Summenformel: C8H6FNO4
Durchschnittliche Molmasse: 199,14 g/mol
Monoisotopische Masse: 199,02808589

Namen und Bezeichner

Bevorzugter Name: 5'-Fluoro-2'-hydroxy-3'-nitroacetophenone
IUPAC: 1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
Englischer Name: 5'-Fluoro-2'-hydroxy-3'-nitro-
Summenformel: C8H6FNO4
Molmasse: 199.14

Namen und Synonyme

5'-Fluoro-2'-hydroxy-3'-nitroacetophenoneRefChem:527491622-131-870978-39-11-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanoneMFCD030940071-(5-fluoro-2-hydroxy-3-nitrophenyl)ethan-1-one5 inverted exclamation marka-Fluoro-2 inverted exclamation marka-hydroxy-3 inverted exclamation marka-nitroacetophenone1-(5-fluoro-2-hydroxy-3-nitro-phenyl)ethanoneSCHEMBL3840635DTXSID10374582YVTPUCHIOSGVSH-UHFFFAOYSA-N

Weitere Namen anzeigen

5'-Fluoro-2'-hydroxy-3'-nitro-Ethanone, 1-(5-fluoro-2-hydroxy-3-nitrophenyl)-5′-Fluoro-2′-hydroxy-3′-nitroacetophenone, CAS 70978-39-1JRH-01022, 1-(5-Fluoro-2-hydroxy-3-nitrophenyl)ethanone, 97%

AKOS015916326FS-48025'-fluoro-2'-hydroxy-3'-nitroacetopheone1-acetyl-5-fluoro-2-hydroxy-3-nitrobenzeneCS-0322583ST510417795''-Fluoro-2''-hydroxy-3''-nitroacetophenoneD96254

Datenbank-Bezeichner

CAS: 70978-39-1
PubChem CID: 2758984
DTXSID: DTXSID10374582
EC Number: 622-131-8
Nikkaji: J2.631.877G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 252

Physikochemische Eigenschaften

Schmelzpunkt: 87 · 87-90 °C (lit.)
Siedepunkt: 240.9 · 240.9±35.0 °C(Predicted)
Dichte: 1.47 · 1.470±0.06 g/cm3(Predicted)
pka: 6.96 · 6.96±0.38(Predicted)
InChI: 1S/C8H6FNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
InChIKey: YVTPUCHIOSGVSH-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(F)cc(c1O)[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5′-Fluoro-2′-hydroxy-3′-nitroacetophenone may be used to prepare 1-(3-amino-5-fluoro-2-hydroxyphenyl)ethanone via catalytic hydrogenation.

Darstellung

synthetischePreparation by nitration of 5-fluoro-2-hydroxy-acetophenone with nitric acid (d = 1.42) in concentrated sulfuric acid between 15° and 5° (46%).