3-Fluoro-4-methoxybenzoic acid

HCID 2733401CAS 403-20-3

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)cc1F
InChIKey: HYNNNQDQEORWEU-UHFFFAOYSA-N
Summenformel: C8H7FO3
Durchschnittliche Molmasse: 170,14 g/mol
Monoisotopische Masse: 170,0379223

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-4-methoxybenzoic acid
IUPAC: 3-fluoro-4-methoxybenzoic acid
Englischer Name: 3-Fluoro-4-methoxybenzoic acid
Summenformel: C8H7FO3
Molmasse: 170.14

Namen und Synonyme

3-fluoro-4-methoxybenzoic acid403-20-3DTXSID90369895RefChem:501777DTXCID40320931609-820-93-Fluoro-p-anisic Acid3-fluoro-4-methoxy-benzoic acid3-fluoro-4-methoxy benzoic acidMFCD00060675MLS000084642Opera_ID_903

Weitere Namen anzeigen

BUTTPARK 45\01-63TIMTEC-BB SBB006649RARECHEM AL BO 08703-Fluoro-4-methoxybenzene3-Fluoro-4-methoxybenzoicAcid>Benzoic acid,3-fluoro-4-methoxy-3-Fluoro-4-methoxybenzoicacid98%3-Fluoro-4-methoxybenzoic acid 98%

SMR000018990CS-W0177063-Fluoro-4-methoxybenzoic acid, 98%AC-3972SY016870EN300-12935Z571695363-Fluoro-4-methoxybenzoicacid

Datenbank-Bezeichner

CAS: 403-20-3
PubChem CID: 2733401
DTXSID: DTXSID90369895
ChEMBL: CHEMBL1578516
EC Number: 609-820-9
Nikkaji: J773.049G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
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: 211 · 211-213 °C (lit.)
Siedepunkt: 286.4 · 286.4±20.0 °C(Predicted)
Dichte: 1.2708 · 1.2708 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.13 · 4.13±0.10(Predicted)
Farbe: White to Almost white
BRN: 2087583 · 2087583
InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey: HYNNNQDQEORWEU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC)C(F)=C1
CAS Datenbank: 403 · 403-20-3(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 9 reports by companies from 5 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: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Fluoro-4-methoxybenzoic acid is a fluorinated para-anisic acid derivative. The fluoride substituent enables nucleophilic aromatic substitution, while most of the reactivity centered on the carboxylic group. 3-Fluoro-4-methoxybenzoic acid can undergo various reactions, including Fischer esterification affording esters with ligustrazine moiety for the treatment of Alzheimer's disease.