α,α,α-Trifluor-p-toluylsure

4-(Trifluoromethyl)benzoic acid

HCID 9966CAS 455-24-3
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Grundinformationen

Standard-SMILES
O=C(O)c1ccc(C(F)(F)F)cc1
InChIKey
SWKPKONEIZGROQ-UHFFFAOYSA-N
Summenformel
C8H5F3O2
Durchschnittliche Molmasse
190,12 g/mol
Monoisotopische Masse
190,02416388

Namen und Bezeichner

Bevorzugter Name
4-(Trifluoromethyl)benzoic acid
IUPAC
4-(trifluoromethyl)benzoic acid
Lokaler Name
α,α,α-Trifluor-p-toluylsure
Englischer Name
4-(Trifluoromethyl)benzoic acid
Summenformel
C8H5F3O2
Molmasse
190.12

Namen und Synonyme

4-(Trifluoromethyl)benzoic acid455-24-34-TRIFLUOROMETHYLBENZOIC ACIDp-Trifluoromethylbenzoic acidBenzoic acid, 4-(trifluoromethyl)-4-trifluoromethyl benzoic acidKA05X8S21ZNSC-88327DTXSID0060018CHEBI:60696Para-(trifluoromethyl)benzoic acidRefChem:517135
Weitere Namen anzeigen
PTFPTF-BOAC 71640CF3-C6H4-COOHp-benzoic AcidRARECHEM AL BO 0066TIMTEC-BB SBB008571p-Trifluoromethylbenzoic
4-TFMBADTXCID4040426207-242-8alpha,alpha,alpha-Trifluoro-p-toluic acidP-CARBOXYBENZOTRIFLUORIDEMFCD00002562Enamine_005626p-trifluoroformylbenzoic acid

Datenbank-Bezeichner

CAS
455-24-3
PubChem CID
9966
DTXSID
DTXSID0060018
ChEMBL
CHEMBL443234
ChEBI
CHEBI:60696
UNII
KA05X8S21Z
EC Number
207-242-8
Nikkaji
J141.647B

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,1
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
1
Schwere Atome
13

Physikochemische Eigenschaften

Schmelzpunkt
219 · 219-220 °C(lit.)
Siedepunkt
247 °C · 247°C 753mm
Dichte
1.3173 · 1.3173 (estimate)
Flammpunkt
247 °C/753mm · 247°C/753mm
storage temp.
Sealed in dry,Room Temperature
pka
3.69 · 3.69±0.10(Predicted)

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 48 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

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

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36/37-24/25

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-(trifluoromethyl)-: ACTIVE
Anwendungen · 1 Eintrag

Verwenden4-(Trifluoromethyl)benzoic acid was used in the synthesis of salicylanilide 4-(trifluoromethyl)benzoates viaN,N-dicyclohexylcarbodiimide coupling in dry N,N-dimethylformamide. It was used as internal standard during the ultra trace analysis of fluorinated aromatic carboxylic acids by GC/MS method.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
青岛和兴精细化学有限公司0532-66915948
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A benzoic acid carrying a 4-trifluoromethyl substituent.

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