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HCID 9963Erstellt: 26. Oktober 2026

α,α,α-Trifluor-m-toluyls ure

MTF-BOA · m-benzoic Acid · RARECHEM AL BO 0047 · TIMTEC-BB SBB003661 · 3-Trifluoromethylbenzoic · 3-CARBOXYBENZOTRIFLUORIDE · 3-trifluoromethylbenzoate · M-CARBOXYBENZOTRIFLUORIDE

https://huagongshe.com/de/chemical/9963

Molekülstruktur von α,α,α-Trifluor-m-toluyls ure

Identifikatoren & physikalische Daten

CAS No.454-92-2
SummenformelC8H5F3O2
Durchschnittliche Molmasse190,12 g/mol
Monoisotopische Masse190,02416406 g/mol
SMILESO=C(O)c1cccc(C(F)(F)F)c1
InChIKeyFQXQBFUUVCDIRK-UHFFFAOYSA-N
PubChem CID9963
ChEMBLCHEMBL66551
ChEBICHEBI:60695
EC No.207-230-2
DTXSIDDTXSID2041460
Lokaler Nameα,α,α-Trifluor-m-toluyls ure

Chemische & physikalische Eigenschaften

XLogP3
Polarare Oberfläche (TPSA)37,3
H-Brücken-Donoren1
H-Brücken-Akzeptoren5
Frei drehbare Bindungen1
Schwere Atome13
Formalladung0
Komplexität200
LogP (Verteilungskoeffizient)2.95
Ionization EfficiencyNegative1.1610.5Agilent XCTElectrospray ionizationammonia (10nM)
Collision Cross Section132.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2041460]
Schmelzpunkt104-106 °C(lit.)
Siedepunkt238.5 °C775 mm Hg(lit.)
Dichte1.3173 (estimate)
Flammpunkt237-240°C
LagerbedingungenKeep in dark place,Sealed in dry,Room Temperature
pKa (Säurekonstante)3.77±0.10(Predicted)
Aggregatzustandpowder to crystal
FarbeWhite
BRN2049239
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKeyFQXQBFUUVCDIRK-UHFFFAOYSA-N
SMILESC(O)(=O)C1=CC=CC(C(F)(F)F)=C1
CAS Datenbank454-92-2(CAS DataBase Reference)
NIST chemische Informationen3-(Trifluoromethyl)benzoic acid(454-92-2)
EPA chemische InformationenBenzoic acid, 3-(trifluoromethyl)- (454-92-2)

Sicherheit & Vorschriften

GHS-EinstufungWarningH315 (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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenCommission Regulation No 844/2012PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
Zollcode29163900
R-Sätze (R)36/37/38
GefahrensymboleXi
Sicherheitshinweise (S)26-36-24/25
GefahrenklasseIRRITANT
Lagerklasse11 - Combustible Solids