3,4,5-Trifluorobenzoic acid

HCID 853154CAS 121602-93-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cc(F)c(F)c(F)c1
InChIKey: VJMYKESYFHYUEQ-UHFFFAOYSA-N
Summenformel: C7H3F3O2
Durchschnittliche Molmasse: 176,09 g/mol
Monoisotopische Masse: 176,008514

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trifluorobenzoic acid
IUPAC: 3,4,5-trifluorobenzoic acid
Englischer Name: 3,4,5-Trifluorobenzoic acid
Summenformel: C7H3F3O2
Molmasse: 176.09

Namen und Synonyme

3,4,5-Trifluorobenzoic acid121602-93-5Benzoic acid, 3,4,5-trifluoro-DTXSID50357399RefChem:485706DTXCID60308458624-063-43,4,5-TrifluorobenzoicacidMFCD000749623,4,5-Trifluorobenzoic acid, 98%BBL011907STK802603

Weitere Namen anzeigen

BUTTPARK 30\01-46RARECHEM AL BO 06823-flurobenzenenitrile3,4,5-Trifluorobenzoic3,4,5-Trifluorobenzoicacid98%3,4,5-Trifluorobenzoic acid 98%

CS-W001340AC-4010AS-14504EN300-688193,4,5-trifluoro benzoic acid255875-61-7SCHEMBL143172SCHEMBL221480

Datenbank-Bezeichner

CAS: 121602-93-5
PubChem CID: 853154
DTXSID: DTXSID50357399
EC Number: 624-063-4
Nikkaji: J921.392I

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: 173

Physikochemische Eigenschaften

Schmelzpunkt: 97 · 97-99 °C (lit.)
Siedepunkt: 116 · 116-118C/100Torr
Dichte: 1 · 1,12g/cm
Brechungsindex: 1 · 1,471-1,473
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.46 · 3.46±0.10(Predicted)
Farbe: White to Almost white
BRN: 7476737 · 7476737
InChI: InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKey: VJMYKESYFHYUEQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(F)=C1
CAS Datenbank: 121602 · 121602-93-5(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzoic acid, 3,4,5-trifluoro- (121602-93-5)

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 47 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: 26-37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,4,5-trifluoro-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden3,4,5-Trifluorobenzoic acid is an isomer of 2,3,6-Trifluorobenzoic acid (T790050), and both are deriatives of Benzoic acid (B203900). 3,4,5-Trifluorobenzoic acid is also part of a group of compounds that have potential inhibitory activity towards d-amino acid oxidases, deeming them capable of treating mental disorders such as schizophrenia.