2,4,5-Trifluoro-3-hydroxybenzoic Acid

HCID 2734270

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Grundinformationen

CAS: 116751-24-7
Standard-SMILES: O=C(O)c1cc(F)c(F)c(O)c1F
InChIKey: YYAFUGSJSHXYNK-UHFFFAOYSA-N
Summenformel: C7H3F3O3
Durchschnittliche Molmasse: 192,09 g/mol
Monoisotopische Masse: 192,00342862

Namen und Bezeichner

Bevorzugter Name: 2,4,5-Trifluoro-3-hydroxybenzoic Acid
IUPAC: 2,4,5-trifluoro-3-hydroxybenzoic acid
Englischer Name: 3-Hydroxy-2,4,5-trifluorobenzoic acid
Summenformel: C7H3F3O3
Molmasse: 192.09

Namen und Synonyme

2,4,5-Trifluoro-3-hydroxybenzoic acidRefChem:442777622-500-33-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-7Benzoic acid, 2,4,5-trifluoro-3-hydroxy-MFCD008003782,4,5-trifluoro-3-hydroxy-benzoic AcidAKOS0001219462.4,5-trifluoro-3-hydroxybenzoic acidCS-0204558EN300-31321

Weitere Namen anzeigen

4-aminobutane-1-thiolCADR-0023-Hydroxy-23-Hydroxy-2,4,5-trifMoxifloxacin Impurity 85Moxifloxacin Impurity 1752,4,5-Trifluoro-3-Hydroxybenzo3-Carboxy-2,5,6-trifluorophenol

3-Hydroxy-2,4,5-trifluorobenzoic acid, 97%3-Hydroxy-2,4,5-trifluorobenzoicacidA2406Moxifloxacin Impurity N44SCHEMBL1056666DTXSID90370188SBB0630412,4,5-Trifluoro-3-hydroxybenzoic a

Datenbank-Bezeichner

CAS: 116751-24-7
PubChem CID: 2734270
DTXSID: DTXSID90370188
EC Number: 622-500-3
Nikkaji: J1.635.186E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-147 °C(lit.)
Siedepunkt: 292.6 · 292.6±40.0 °C(Predicted)
Dichte: 1.699 · 1.699±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 2.75 · 2.75±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C7H3F3O3/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,11H,(H,12,13)
InChIKey: YYAFUGSJSHXYNK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(O)=C1F
CAS Datenbank: 116751 · 116751-24-7(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 42 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: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Hydroxy-2,4,5-trifluorobenzoic acid may be used to synthesize methyl 3-methoxy-2,4,5-trifluorobenzoate and ethyl 3-ethoxy-2,4,5-trifluorobenzoate.