2,3,4-Trifluorobenzoic acid

HCID 302932CAS 61079-72-9

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(F)c(F)c1F
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
Summenformel: C7H3F3O2
Durchschnittliche Molmasse: 176,09 g/mol
Monoisotopische Masse: 176,008514

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2,3,4-Trifluorobenzoic acid
IUPAC: 2,3,4-trifluorobenzoic acid
Englischer Name: 2,3,4-Trifluorobenzoic acid
Summenformel: C7H3F3O2
Molmasse: 176.09

Namen und Synonyme

2,3,4-Trifluorobenzoic acid61079-72-9Benzoic acid, 2,3,4-trifluoro-DTXSID70307311RefChem:813132,3,4-tri-fluoro-benzoic acidDTXCID50258438612-077-32,3,4-TrifluorobenzoicacidMFCD00061232SCHEMBL2417972,3,4-Trifluorobenzoic acid, 98%

Weitere Namen anzeigen

BUTTPARK 30\01-45RARECHEM AL BO 0257TIMTEC-BB SBB0065572 and 4 - three acid2,3,4-Trifluorobenzo2,3,4-Trifluorobenzoic4-Trifluorobenzoic acid2,3,4-3-Fluorobenzoic acid2,3,4-Trifluorobenzoicacid98%

STK802569AKOS005063936NSC 190684AS-11581CS-0017141T1867EN300-98853F0001-1603

Datenbank-Bezeichner

CAS: 61079-72-9
PubChem CID: 302932
DTXSID: DTXSID70307311
UNII: PS3U2Y9SS7
EC Number: 612-077-3
Nikkaji: J921.393G

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: 140 · 140-142 °C (lit.)
Siedepunkt: 245.3 · 245.3±35.0 °C(Predicted)
Dichte: 1 · 1,404g/cm
Brechungsindex: 1 · 1,482
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO, Methanol
Aggregatzustand: Solid
pka: 2.87 · 2.87±0.10(Predicted)
Farbe: White
BRN: 7476020 · 7476020
InChI: InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(F)=C1F
CAS Datenbank: 61079 · 61079-72-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,3,4-Trifluorobenzoic acid(61079-72-9)
EPA chemische Informationen: 2 · Benzoic acid, 2,3,4-trifluoro- (61079-72-9)

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 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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

Status: Cease Manufacture Update: 02-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29591

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, 2,3,4-trifluoro-: ACTIVE

Anwendungen

Verwenden2,3,4-Trifluorobenzoic Acid is used in the preparation of benzamide derivatives with potential anti-cancer properties. It is also used in the preparation of polyfluoroaryl oxazoline compounds.