2,4,5-Trifluorobenzoic acid

HCID 521170

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 446-17-3
Standard-SMILES: O=C(O)c1cc(F)c(F)cc1F
InChIKey: AKAMNXFLKYKFOJ-UHFFFAOYSA-N
Summenformel: C7H3F3O2
Durchschnittliche Molmasse: 176,09 g/mol
Monoisotopische Masse: 176,008514

Namen und Bezeichner

Bevorzugter Name: 2,4,5-Trifluorobenzoic acid
IUPAC: 2,4,5-trifluorobenzoic acid
Englischer Name: 2,4,5-Trifluorobenzoic acid
Summenformel: C7H3F3O2
Molmasse: 176.09

Namen und Synonyme

2,4,5-Trifluorobenzoic acid446-17-3Benzoic acid, 2,4,5-trifluoro-DTXSID20334571AKAMNXFLKYKFOJ-UHFFFAOYSA-RefChem:82026DTXCID30285661610-198-6AKAMNXFLKYKFOJ-UHFFFAOYSA-NInChI=1/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)MFCD000133062,4,5-trifluoro-benzoic acid

Weitere Namen anzeigen

2,4,5-Trilfuorobenzoic acid2,4,5-TrifLRARECHEM AL BO 02582,4,5-Trifluorobenzo5-Trifluorobenzoic acid2,4,5-tifluorobenzoicacid2,4,5-Trifluorbenzoic Acid2,4,5-Trifluorobenzoic acid 99%

2,4,5-TrifluorobenzoicacidAC-4008AS-9410AC-184212,4,5-trifluoro benzoic acid2,4,5-trifluoro beA7082SCHEMBL363928

Datenbank-Bezeichner

CAS: 446-17-3
PubChem CID: 521170
DTXSID: DTXSID20334571
EC Number: 610-198-6
Nikkaji: J921.391K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 185

Physikochemische Eigenschaften

Schmelzpunkt: 94 · 94-96 °C (lit.)
Siedepunkt: 241.9 · 241.9±35.0 °C(Predicted)
Dichte: 1.4362 · 1.4362 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly)
Aggregatzustand: Solid
pka: 2.87 · 2.87±0.10(Predicted)
Farbe: Off-White
BRN: 3257609 · 3257609
InChI: InChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey: AKAMNXFLKYKFOJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C=C1F
CAS Datenbank: 446 · 446-17-3(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2,4,5-trifluoro- (446-17-3)

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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,4,5-trifluoro-: ACTIVE

Anwendungen

Verwenden2,4,5-Trifluorobenzoic Acid is a useful synthetic intermediate. It can be used to synthesize quinolone antibacterial agnts.

Darstellung · 1 Eintrag

synthetischeSynthesis of 2,4,5-trifluorobenzoic acid: Tetrachloroisophthalonitrile was used as the starting material, which was fluoridated, selectively reduced, and partially defluoridated to obtain 2,4,5-trifluoroisophthalonitrile. This compound was hydrolyzed to form 2,4,5-trifluoroisophthalic acid. Then, selective decarboxylation of 2,4,5-trifluorobenzoic acid was carried out to prepare 2,4,5-trifluorobenzoic acid.