2-Fluorbenzoesure
2-Fluorobenzoic acid
Grundinformationen
- CAS
41406-98-8- Standard-SMILES
O=C(O)c1ccccc1F- InChIKey
NSTREUWFTAOOKS-UHFFFAOYSA-N- Summenformel
- C7H5FO2
- Durchschnittliche Molmasse
- 140,11 g/mol
- Monoisotopische Masse
- 140,02735756
Überblick
2-fluorobenzoic acid is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
Namen und Bezeichner
- Bevorzugter Name
- 2-Fluorobenzoic acid
- IUPAC
- 2-fluorobenzoic acid
- Lokaler Name
- 2-Fluorbenzoesure
- Englischer Name
- 2-Fluorobenzoic acid
- Summenformel
- C7H5FO2
- Molmasse
- 140.11
Namen und Synonyme
2-FLUOROBENZOIC ACID445-29-4o-Fluorobenzoic acidBenzoic acid, 2-fluoro-Benzoic acid, o-fluoro-ortho-Fluorobenzoic acid64UZ32KOO4DTXSID1060001NSC-10319CHEBI:19577RefChem:472615DTXCID5040338
Weitere Namen anzeigen
OFBA2-fluorobenzoate2-FLUOROBENZOHYDRAZIDEAdjacent aciduorobenzoic acidAKOS BBS-000038062-Fluorbenzoesure
207-158-1fluorobenzoic acido-FluorbenzoesaeureMFCD00002405o-FluorobenzoateNSC 10319WLN: QVR BF2-Fluorobenzoic acid, 97%
Datenbank-Bezeichner
- CAS
41406-98-8、445-29-4- PubChem CID
- 9935
- DTXSID
DTXSID1060001- ChEMBL
CHEMBL114383- ChEBI
CHEBI:19577- UNII
- 64UZ32KOO4
- EC Number
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 136
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.63
Vapor Pressure0.05 [mmHg]
Physical DescriptionOff-white crystalline powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 122 · 122-125 °C (lit.)
- Siedepunkt
- 114 °C · 114 °C
- Dichte
- 1 · 1,46 g/cm3
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 7.2 g/l · 7.2g/l
- Aggregatzustand
- Crystalline Powder or Needles
- pka
- 3.27 · 3.27(at 25℃)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 2-fluoro-
REACH registered substance: 2-fluorobenzoic acid (EC: 207-158-1)
2-Fluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See o-Chlorobenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- RTECS-Nr.
- DH0250000
- risk_code
- 37/38-36/37/38
- hazard_code
- Xi
- safety_code
- 22-26-28-24/25-37/39-36
- hazard_class
- IRRITANT
- Speicherklasse
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 2-fluoro-: ACTIVE
Anwendungen
Verwenden2-Fluorobenzoic acid is an intermediate of the fungicide tritriazole and meclofenamic acid.
Verwenden2-Fluorobenzoic acid may be employed in the preparation of zaragozic acid A analogs. It is also used as an organic chemical synthesis intermediate.
Darstellung
synthetischeThe preparation of 2-fluorobenzoic acid is based on anthranilic acid as raw material, adding anhydrous hydrogen fluoride and sodium nitrite in methoxyethyl methyl ether solvent for diazotization, refluxing for 3 hours, and post-processing to obtain the finished product.
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