3-Fluoro-4-hydroxybenzoic acid

HCID 160456CAS 350-29-8

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(O)c(F)c1
InChIKey: IUSDEKNMCOUBEE-UHFFFAOYSA-N
Summenformel: C7H5FO3
Durchschnittliche Molmasse: 156,11 g/mol
Monoisotopische Masse: 156,02227224

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-4-hydroxybenzoic acid
IUPAC: 3-fluoro-4-hydroxybenzoic acid
Englischer Name: 3-Fluoro-4-hydroxybenzoic acid
Summenformel: C7H5FO3
Molmasse: 156.11

Namen und Synonyme

3-FLUORO-4-HYDROXYBENZOIC ACID350-29-83-Fluoro-4-hydroxybenzoateDTXSID60188530RefChem:501757DTXCID20111021609-056-6Benzoic acid, 3-fluoro-4-hydroxy-3pcfMFCD001431613-Fluoro-4-hydroxy-benzoic acid3-fluoro-4-hydroxy benzoic acid

Weitere Namen anzeigen

RARECHEM AL BO 08693-Fluoro-4-hydroxybe4-Carboxy-2-fluorophenoluoro-4-hydroxybenzoic acid3-FLUORO-4-HYDROXYBENZOIC ACID 98%3-FLUORO-4-HYDROXYBENZOIC ACID HYDRATE3-Fluoro-4-hydroxybenzoicAcidHydrate>

Oprea1_411304SCHEMBL2267204-hydroxy-3-fluorobenzoic acidSTK082814CS-W0089173-Fluoro-4-hydroxybenzoic acid, 95%AB03853AC-3960

Datenbank-Bezeichner

CAS: 350-29-8
PubChem CID: 160456
DTXSID: DTXSID60188530
EC Number: 609-056-6
Nikkaji: J732.581I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 154 · 154-158 °C (lit.)
Siedepunkt: 311.9 · 311.9±27.0 °C(Predicted)
Dichte: 1.492 · 1.492±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 4.23 · 4.23±0.10(Predicted)
Aggregatzustand: Powder or Crystalline Powder
Farbe: Off-white to brown
Wasserlöslichkeit: Slightly soluble in water.
BRN: 2829823 · 2829823
InChI: 1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
InChIKey: IUSDEKNMCOUBEE-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(O)c(F)c1
CAS Datenbank: 350 · 350-29-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (85.4%): 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 48 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 (85.4%)

Sicherheitsdaten

wgk: 3
tsca: N
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive
safety_code: 26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Fluoro-4-hydroxybenzoic acid may be used in the preparation of (S)-2-methylbutyl-3-fluoro-4-hydroxy benzoate and 4-n-alkoxy-3-fluorobenzoic acids. It may also be used in the synthesis of bis 3-fluoro-4-hydroxybenzoates, which are potent KCa2/3 pan-inhibitors.