2,3,6-Trifluorobenzoic acid

HCID 520062CAS 2358-29-4

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Grundinformationen

Standard-SMILES: O=C(O)c1c(F)ccc(F)c1F
InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N
Summenformel: C7H3F3O2
Durchschnittliche Molmasse: 176,09 g/mol
Monoisotopische Masse: 176,00851382

Namen und Bezeichner

Bevorzugter Name: 2,3,6-Trifluorobenzoic acid
IUPAC: 2,3,6-trifluorobenzoic acid
Englischer Name: 2,3,6-Trifluorobenzoic acid
Summenformel: C7H3F3O2
Molmasse: 176.09

Namen und Synonyme

2,3,6-Trifluorobenzoic acid2358-29-4DTXSID00334236RefChem:814392,3,6-tri-fluorobenzoic acidDTXCID10285326624-316-9Benzoic acid, 2,3,6-trifluoro-2,3,6-Trifluorobenzoicacid2,5,6-Trifluorobenzoic acidMFCD000024092,3,6-trifluoro-benzoic acid

Weitere Namen anzeigen

2,3,6-TrifLRARECHEM AL BO 02672,3,6-Trifluorobenzo2,3,6-Trilfuorobenzoic acid2,3,6-Trifluorobenzoicacid98%2,3,6-Trifluorobenzoic acid 98%

SCHEMBL148195SCHEMBL365563SCHEMBL31258574SBB0481932,3,6-Trifluorobenzoic acid, 99%AKOS005762870AC-4007CS-W008212

Datenbank-Bezeichner

CAS: 2358-29-4
PubChem CID: 520062
DTXSID: DTXSID00334236
EC Number: 624-316-9
Nikkaji: J534.184A

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: 130 · 130-131 °C (lit.)
Siedepunkt: 233.5 · 233.5±35.0 °C(Predicted)
Dichte: 1.536 · 1.536±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2 · 2.00±0.10(Predicted)
Farbe: White to Almost white
BRN: 2579153 · 2579153
InChI: InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC(F)=C1F
CAS Datenbank: 2358 · 2358-29-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Regulatorische Informationen

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

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,3,6-trifluoro-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden2,3,6-Trifluorobenzoic acid is a trifluorinated analogue of Benzoic acid (B203900). 2,3,6-Trifluorobenzoic acid is a very useful synthetic intermediate that is commonly used to prepare inhibitors of malaria aspartyl proteases Plasmepsin I and II.