2-Fluoro-5-nitrobenzoic acid

HCID 280997CAS 7304-32-7

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Grundinformationen

Standard-SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1F
InChIKey: ICXSHFWYCHJILC-UHFFFAOYSA-N
Summenformel: C7H4FNO4
Durchschnittliche Molmasse: 185,11 g/mol
Monoisotopische Masse: 185,01243583

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-5-nitrobenzoic acid
IUPAC: 2-fluoro-5-nitrobenzoic acid
Englischer Name: 2-Fluoro-5-nitrobenzoic acid
Summenformel: C7H4FNO4
Molmasse: 185.11

Namen und Synonyme

2-Fluoro-5-nitrobenzoic acid7304-32-7DTXSID90299880RefChem:261003DTXCID00251015627-772-7InChI=1/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,112-Fluoro-5-nitrobenzoicacid2-fluoro-5-nitro-benzoic acidMFCD00134238Benzoic acid, 2-fluoro-5-nitro-SCHEMBL195145

Weitere Namen anzeigen

NSC 133450BUTTPARK 32\01-76RARECHEM AL BO 0445uoro-5-nitrobenzoic acid2-Fluoro-5-nitrobenzotc acid2-FLUORO-5-NITRROBENZOIC ACID2-Fluoro-5-nitrobenzoicAcid>3-Carboxy-4-fluoronitrobenzene2-Fluoro-5-nitrobenzoicacid98%

2-Fluoro-5-nitrobenzoic acid, 98%AC-3983AS-14478SY016914F0391EN300-27785AN-652/42287618F0001-1850

Datenbank-Bezeichner

CAS: 7304-32-7
PubChem CID: 280997
DTXSID: DTXSID90299880
EC Number: 627-772-7
Nikkaji: J1.129.995D、J374.724G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 227

Physikochemische Eigenschaften

Schmelzpunkt: 142 · 142-144 °C (lit.)
Siedepunkt: 337.7 · 337.7±27.0 °C(Predicted)
Dichte: 1.568 · 1.568±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in chloroform, ethanol.
pka: 2.54 · 2.54±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to pale yellow
BRN: 1912835 · 1912835
InChI: InChI=1S/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: ICXSHFWYCHJILC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1F
CAS Datenbank: 7304 · 7304-32-7(CAS DataBase Reference)

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 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 CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Fluoro-5-nitrobenzoic acid may be used in the synthesis of dibenz[b,f]oxazepin-11(10H)-ones, via the nucleophilic aromatic substitution (SNAr) of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH of various 2-aminophenols on solid support, synthesis of substituted dibenzazocines on solid support, via SNAr of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH function of the immobilized polysubstituted phenols, in the synthesis of oxazepines.