2-Fluoro-4-hydroxybenzoic Acid

HCID 2783398CAS 65145-13-3

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(O)cc1F
InChIKey: NXWTWYULZRDBSA-UHFFFAOYSA-N
Summenformel: C7H5FO3
Durchschnittliche Molmasse: 156,11 g/mol
Monoisotopische Masse: 156,02227224

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-4-hydroxybenzoic Acid
IUPAC: 2-fluoro-4-hydroxybenzoic acid
Englischer Name: 2-Fluoro-4-hydroxybenzoic acid
Summenformel: C7H5FO3
Molmasse: 156.11

Namen und Synonyme

2-Fluoro-4-hydroxybenzoic Acid65145-13-3DTXSID60382637NXWTWYULZRDBSA-UHFFFAOYSA-RefChem:87075DTXCID40333662613-746-2InChI=1/C7H5FO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)2-fluoro-4-hydroxy-benzoic AcidBenzoic acid, 2-fluoro-4-hydroxy-MFCD01310985SCHEMBL311907

Weitere Namen anzeigen

RARECHEM AL BO 08144-Carboxy-3-fluorophenol2-Fluoro-4-hydroxybenzoicAcid>Benzoicacid, 2-fluoro-4-hydroxy-

2-fluoro-4-hydroxy benzoic acidAC-3958FS-20352-Fluoro-4-hydroxybenzoic acid, AldrichCPRZ1201620915AM82926FT-06409944-hydroxyfluorobenzoic acid

Datenbank-Bezeichner

CAS: 65145-13-3
PubChem CID: 2783398
DTXSID: DTXSID60382637
ChEMBL: CHEMBL4239687
EC Number: 613-746-2
Nikkaji: J732.582G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
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

Physikochemische Eigenschaften

Schmelzpunkt: 199 · 199-202
Siedepunkt: 334.6 · 334.6±27.0 °C(Predicted)
Dichte: 1.492 · 1.492±0.06 g/cm3(Predicted)
storage temp.: RT, stored under nitrogen
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3 · 3+-.0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C7H5FO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
InChIKey: NXWTWYULZRDBSA-UHFFFAOYSA-N
SMILES: Oc1ccc(C(O)=O)c(F)c1
CAS Datenbank: 65145 · 65145-13-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (25%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2918290090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Fluoro-4-hydroxybenzoic Acid, is a fluorinated building block used for the synthesis of more complex pharmaceutical and biologically active compounds. It is also fluorine substituted 4-hydroxybenzoates, which has been shown to have antioxidant activity.