5-Fluoro-2-methoxybenzoic acid

HCID 2737364

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Grundinformationen

CAS: 394-04-7
Standard-SMILES: COc1ccc(F)cc1C(=O)O
InChIKey: WPXFJBPJUGMYOD-UHFFFAOYSA-N
Summenformel: C8H7FO3
Durchschnittliche Molmasse: 170,14 g/mol
Monoisotopische Masse: 170,0379223

Namen und Bezeichner

Bevorzugter Name: 5-Fluoro-2-methoxybenzoic acid
IUPAC: 5-fluoro-2-methoxybenzoic acid
Englischer Name: 5-FLUORO-2-METHOXYBENZOIC ACID
Summenformel: C8H7FO3
Molmasse: 170.14

Namen und Synonyme

5-Fluoro-2-methoxybenzoic acid394-04-7DTXSID40372016RefChem:303152DTXCID00323049627-722-4MFCD006717655-fluoro-2-methoxy-benzoic AcidBenzoic acid, 5-fluoro-2-methoxy-2-methoxy-5-fluorobenzoic acid5-Fluoro-2-Methoxylbenzoic acid5-Fluoro-2-methoxybenzoic acid, 97%

Weitere Namen anzeigen

5-FLUORO-2-METHOXYBENZOICBUTTPARK 32\01-79RARECHEM AL BO 14685-fluoro-2-methxybenzoic acidBenzoic acid,5-fluoro-2-Methoxy-5-Fluoro-2-methoxybenzoic acid 97%5-Fluoro-2-methoxybenzoic acid, ≥97.0%5-Fluoro-2-Methoxybenzoic acid, JRD, 97%

EN300-26833Z2348940745-FLUORO-2-METHOXYBENZOICACIDAM20040359Benzoic acid, 5-fluoro-XH23MET8QAA20342SCHEMBL113562

Datenbank-Bezeichner

CAS: 394-04-7
PubChem CID: 2737364
DTXSID: DTXSID40372016
UNII: XH23MET8QA
EC Number: 627-722-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 87 · 87-91 °C (lit.)
Siedepunkt: 294 · 294.0±20.0 °C(Predicted)
Dichte: 1.307 · 1.307±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.75 · 3.75±0.10(Predicted)
Aggregatzustand: fluffy powder
Farbe: White
Wasserlöslichkeit: Insoluble in water.
Major Application: peptide synthesis
InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: WPXFJBPJUGMYOD-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1OC
CAS Datenbank: 394 · 394-04-7(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 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 CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2918999090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Fluoro-3-hydroxy-2-methylbenzoic acid 1 was synthesized from 5-fluoro-2-methylbenzoic acid by nitration, reduction, diazotization and hydrolysis. Another methylcarbamoyl-substituted benzylamine 12 was synthesized from 5-fluoro-2-methylbenzoic acid via the sequential bromination,azido replacement and the reduction.