Grundinformationen
- Standard-SMILES
O=C(O)c1ccc(F)cc1- InChIKey
BBYDXOIZLAWGSL-UHFFFAOYSA-N- Summenformel
- C7H5FO2
- Durchschnittliche Molmasse
- 140,11 g/mol
- Monoisotopische Masse
- 140,02735762
Überblick
4-fluorobenzoic acid is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate.
Namen und Bezeichner
- Bevorzugter Name
- 4-Fluorobenzoic Acid
- IUPAC
- 4-fluorobenzoic acid
- Lokaler Name
- 4-Fluorbenzoesure
- Englischer Name
- 4-Fluorobenzoic acid
- Summenformel
- C7H5FO2
- Molmasse
- 140.11
Namen und Synonyme
4-FLUOROBENZOIC ACID456-22-4p-Fluorobenzoic acidBenzoic acid, 4-fluoro-para-Fluorobenzoic acidV5ROO2HOU4NSC-10321DTXSID9060023CHEBI:20364RefChem:523393DTXCID3040435207-259-0
Weitere Namen anzeigen
PFBApotassium 2,2,3,3,3-pentafluoropropanoate4-fluoro-benzoicaciThe acidAKOS 92636p-FluorobenzoicfluorobenzoicacidFluoro benzoic ac4-Fluorbenzoesure
695-034-1Benzoic acid, p-fluoro-4-fluoro-benzoic acidMFCD000025304-fluoro benzoic acidp-flurobenzoic acid4-flurobenzoic acidNSC 10321; p-Fluorobenzoic Acid;
Datenbank-Bezeichner
- CAS
456-22-4- PubChem CID
- 9973
- DTXSID
DTXSID9060023- ChEMBL
CHEMBL316860- ChEBI
CHEBI:20364- UNII
- V5ROO2HOU4
- EC Number
- 207-259-0、695-034-1
- Nikkaji
- J43.545G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 128
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.99
Vapor Pressure0.01 [mmHg]
Physical DescriptionSolid; [Merck Index] Light yellow powder; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 182 · 182-184 °C (lit.)
- Siedepunkt
- 117 °C · 117 °C
- Dichte
- 1.479 · 1.479
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- alcohol: soluble
- Aggregatzustand
- Crystalline Powder
- pka
- 4.15 · 4.15(at 25℃)
- Farbe
- White to slightly yellow
- Wasserlöslichkeit
- Soluble in alcohol, hot water, methanol, and ether. Very slightly soluble in cold water.
- Merck
- 14 · 14,4171
- BRN
- 1906922 · 1906922
- InChI
- 1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- BBYDXOIZLAWGSL-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(F)cc1
- CAS Datenbank
- 456 · 456-22-4(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzoic acid, 4-fluoro-(456-22-4)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-fluoro- (456-22-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 5.7% (3 of 53) of reports.
Danger
H302 (77.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Gefahrenhinweise
Regulatory Information4-Fluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion; [Sigma-Aldrich MSDS] See Benzoic acid and p-Chlorobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (77.4%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 22-41-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-39-24/25-22-37/39-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 4-fluoro-: ACTIVE
Anwendungen
BeschreibungDie 4-Fluorbenzoesäure bildet ein weißes, wasserunlösliches Pulver und besitzt nur wissenschaftliches Interesse.
Verwenden4-Fluorobenzoic acid has been used in high resolution charge density study.
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Ergänzende Hinweise
DefinitionChEBI: A fluorobenzoic acid carrying a fluoro substituent at position 4.
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