4-Fluor-2-nitrobenzoesure

4-Fluoro-2-nitrobenzoic acid

HCID 2737416CAS 394-01-4

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(F)cc1[N+](=O)[O-]
InChIKey: YLUCXHMYRQUERW-UHFFFAOYSA-N
Summenformel: C7H4FNO4
Durchschnittliche Molmasse: 185,11 g/mol
Monoisotopische Masse: 185,01243577

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-2-nitrobenzoic acid
IUPAC: 4-fluoro-2-nitrobenzoic acid
Lokaler Name: 4-Fluor-2-nitrobenzoesure
Englischer Name: 4-Fluoro-2-nitrobenzoic acid
Summenformel: C7H4FNO4
Molmasse: 185.11

Namen und Synonyme

4-Fluoro-2-nitrobenzoic acid394-01-4EINECS 206-890-9DTXSID50192585RefChem:98965DTXCID90115076206-890-92-nitro-4-fluorobenzoic acid4-fluoro-2-nitrobenzoicacidbenzoic acid, 4-fluoro-2-nitro-MFCD000243004-Fluoro-2-nitro-benzoic acid

Weitere Namen anzeigen

BUTTPARK 45\01-65RARECHEM AL BO 1973Afatinib Impurity 982-Nitro-4-Fluoro Benzoic4-Fluor-2-nitrobenzoesure2-Nitro-4-Fluoroluere acid24-Fluoro-2-NitrobenzoicAc4-Fluoro-2-nitrobenzotc acid

XLA7LVL3HK4-Fluor-2-nitro-benzoesaureSCHEMBL4047504-fluoro-2-nitro benzoic acidCL4116SBB0285084-Fluoro-2-nitrobenzoic acid, 98%AKOS005255363

Datenbank-Bezeichner

CAS: 394-01-4
PubChem CID: 2737416
DTXSID: DTXSID50192585
UNII: XLA7LVL3HK
EC Number: 206-890-9
Nikkaji: J213.628G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
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: 140 · 140-145 °C (lit.)
Siedepunkt: 343.8 · 343.8±27.0 °C(Predicted)
Dichte: 1.568 · 1.568±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 2.14 · 2.14±0.25(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C7H4FNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
InChIKey: YLUCXHMYRQUERW-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1[N+]([O-])=O
CAS Datenbank: 394 · 394-01-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90%): 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)

Aggregated GHS information provided per 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.