4-Fluor-3-nitrobenzoesure

4-Fluoro-3-nitrobenzoic acid

HCID 67987CAS 453-71-4

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: BOJWTAQWPVBIPG-UHFFFAOYSA-N
Summenformel: C7H4FNO4
Durchschnittliche Molmasse: 185,11 g/mol
Monoisotopische Masse: 185,01243583

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-3-nitrobenzoic acid
IUPAC: 4-fluoro-3-nitrobenzoic acid
Lokaler Name: 4-Fluor-3-nitrobenzoesure
Englischer Name: 4-Fluoro-3-nitrobenzoic acid
Summenformel: C7H4FNO4
Molmasse: 185.11

Namen und Synonyme

4-Fluoro-3-nitrobenzoic acid453-71-44XU69FAU2VDTXSID30196465NSC-10311RefChem:98983DTXCID40118956207-221-33-Nitro-4-fluorobenzoic acidMFCD00007058Benzoic acid, 4-fluoro-3-nitro-p-Fluoro-3-nitrobenzoic acid

Weitere Namen anzeigen

BUTTPARK 32\01-78RARECHEM AL BO 0969TIMTEC-BB SBB008336Afatinib Impurity 1004-Fluoro-3-nitrobenzoicuoro-3-nitrobenzoic Acid

NSC 10311Afatinib Impurity 33EINECS 207-221-3UNII-4XU69FAU2V3-nitro-4-fluoro benzoic acidBBL010573AKOS000283434AB00828

Datenbank-Bezeichner

CAS: 453-71-4
PubChem CID: 67987
DTXSID: DTXSID30196465
UNII: 4XU69FAU2V
EC Number: 207-221-3
Nikkaji: J196.154C、J374.726C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
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: 123 · 123-126 °C (lit.)
Siedepunkt: 92 °C · 92°C 15mm
Dichte: 1.5071 · 1.5071 (estimate)
Flammpunkt: 92 °C/15mm · 92°C/15mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 95 % · 95% ethanol: soluble50mg/mL, clear, light yellow
pka: 3.54 · 3.54±0.10(Predicted)
Aggregatzustand: Powder or Crystals
Farbe: Light yellow to tan
Wasserlöslichkeit: insoluble
BRN: 2107562 · 2107562
InChI: InChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey: BOJWTAQWPVBIPG-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C([N+]([O-])=O)=C1
CAS Datenbank: 453 · 453-71-4(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Fluoro-3-nitrobenzoic acid(453-71-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (83%)

Sicherheitsdaten

wgk: 2
hs_code: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Fluoro-3-nitrobenzoic acid was used:as starting reagent in the preparation of novel benzimidazoles having antimycobacterial activityin preparation of series of novel acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors containing benzimidazole core structurein preparation of bis(heterocyclic) skeletal precursors for the Pictet-Spengler reactionin solid-phase synthesis of trisubstituted [1,3,5]triazino[1,2-a]benzimidazole-2,4(3H,10H)-diones