5-Fluor-2-nitrophenol

5-Fluoro-2-nitrophenol

HCID 9937CAS 446-36-6

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(F)cc1O
InChIKey: QQURWFRNETXFTN-UHFFFAOYSA-N
Summenformel: C6H4FNO3
Durchschnittliche Molmasse: 157,1 g/mol
Monoisotopische Masse: 157,01752121

Namen und Bezeichner

Bevorzugter Name: 5-Fluoro-2-nitrophenol
IUPAC: 5-fluoro-2-nitrophenol
Lokaler Name: 5-Fluor-2-nitrophenol
Englischer Name: 5-Fluoro-2-nitrophenol
Summenformel: C6H4FNO3
Molmasse: 157.1

Namen und Synonyme

5-FLUORO-2-NITROPHENOL446-36-63-Fluoro-6-nitrophenolPhenol, 5-fluoro-2-nitro-EINECS 207-168-6NSC 10284DTXSID40196239RefChem:102635DTXCID00118730207-168-6InChI=1/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9QQURWFRNETXFTN-UHFFFAOYSA-N

Weitere Namen anzeigen

5-Fluor-2-nitrophenoluoro-2-nitrophenoL6-Nitro-3-fluorophenolPHENOL,5-FLUORO-2-NITRO5-Fluoro-2-nitrophenol99%5-Fluoro-2-nitrophenol>

2-Nitro-5-Fluorophenol5-Fluoro-2-nitro-phenolMFCD000071076E7F47EK4JNSC-10284Regorafenib Impurity 703-fluoro 6-nitrophenol5-flouro-2-nitrophenol

Datenbank-Bezeichner

CAS: 446-36-6
PubChem CID: 9937
DTXSID: DTXSID40196239
UNII: 6E7F47EK4J
EC Number: 207-168-6
Nikkaji: J196.143H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 34 · 34-37 °C (lit.)
Siedepunkt: 260 °C · 260°C
Dichte: 1.4306 · 1.4306 (estimate)
Flammpunkt: 197 °F · 197 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Powder, Crystals or Crystalline Mass and/or Chunks
pka: 6.18 · 6.18±0.13(Predicted)
Farbe: yellow
Wasserlöslichkeit: slightly soluble
BRN: 1870311 · 1870311
Henry's Law Constant: 5 · 5.0×10-1 mol/(m3Pa) at 25℃, Tremp et al. (1993)
InChI: InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
InChIKey: QQURWFRNETXFTN-UHFFFAOYSA-N
SMILES: C1(O)=CC(F)=CC=C1[N+]([O-])=O
CAS Datenbank: 446 · 446-36-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (96%)

Sicherheitsdaten

wgk: 3
hs_code: 29089000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37-36/37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Fluoro-2-nitrophenol has been used in:total synthesis of the (+/)-CC-1065 CPI subunitsynthesis of 2-(7-fluoro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-4,5,6,7-tetrahydro-2H-isoindoline-1,3-diones7-substituted 2H-1,4-benzoxazin-3-(4H)-ones, possessing therapeutic potential as inhibitors of angiogenesis