α,α,α-Trifluor-m-toluyls ure

3-(Trifluoromethyl)benzoic acid

HCID 9963CAS 454-92-2

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Grundinformationen

Standard-SMILES: O=C(O)c1cccc(C(F)(F)F)c1
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
Summenformel: C8H5F3O2
Durchschnittliche Molmasse: 190,12 g/mol
Monoisotopische Masse: 190,02416406

Überblick

3-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethyl)benzoic acid
IUPAC: 3-(trifluoromethyl)benzoic acid
Lokaler Name: α,α,α-Trifluor-m-toluyls ure
Englischer Name: 3-(Trifluoromethyl)benzoic acid
Summenformel: C8H5F3O2
Molmasse: 190.12

Namen und Synonyme

3-(Trifluoromethyl)benzoic acid454-92-2Benzoic acid, 3-(trifluoromethyl)-3-TRIFLUOROMETHYLBENZOIC ACIDalpha,alpha,alpha-Trifluoro-m-toluic acidm-(Trifluoromethyl)benzoic acid3-TrifluoromethylbenzoateDTXSID20414603-TFMBANSC-43025930H336M90DTXCID0021460

Weitere Namen anzeigen

MTF-BOAm-benzoic AcidRARECHEM AL BO 0047TIMTEC-BB SBB0036613-Trifluoromethylbenzoic3-CARBOXYBENZOTRIFLUORIDEM-CARBOXYBENZOTRIFLUORIDETrifluoroMethyl)benzoicac,,-Trifluoro-m-toluicacid

CHEBI:60695m-Toluic acid, alpha,alpha,alpha-trifluoro-RefChem:496375meta-trifluoromethylbenzoate3-TFM207-230-23-(trifluoromethyl)benzoatem-Trifluoromethylbenzoic acid

Datenbank-Bezeichner

CAS: 454-92-2
PubChem CID: 9963
DTXSID: DTXSID2041460
ChEMBL: CHEMBL66551
ChEBI: CHEBI:60695
UNII: 930H336M90
EC Number: 207-230-2
Nikkaji: J141.646D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 200

Experimentelle und physikochemische Eigenschaften

LogP2.95

Ionization Efficiency · 6 Einträge

Negative

1.16

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Collision Cross Section132.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041460]

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-106 °C(lit.)
Siedepunkt: 238.5 °C775 · 238.5 °C775 mm Hg(lit.)
Dichte: 1.3173 · 1.3173 (estimate)
Flammpunkt: 237 · 237-240°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.77 · 3.77±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White
BRN: 2049239 · 2049239
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1
CAS Datenbank: 454 · 454-92-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-(Trifluoromethyl)benzoic acid(454-92-2)
EPA chemische Informationen: 3 · Benzoic acid, 3-(trifluoromethyl)- (454-92-2)

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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.