4-(Trifluormethoxy)benzoesure

4-(Trifluoromethoxy)benzoic acid

HCID 67613

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Grundinformationen

CAS: 330-12-1
Standard-SMILES: O=C(O)c1ccc(OC(F)(F)F)cc1
InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N
Summenformel: C8H5F3O3
Durchschnittliche Molmasse: 206,12 g/mol
Monoisotopische Masse: 206,0190785

Namen und Bezeichner

Bevorzugter Name: 4-(Trifluoromethoxy)benzoic acid
IUPAC: 4-(trifluoromethoxy)benzoic acid
Lokaler Name: 4-(Trifluormethoxy)benzoesure
Englischer Name: 4-(Trifluoromethoxy)benzoic acid
Summenformel: C8H5F3O3
Molmasse: 206.12

Namen und Synonyme

4-(Trifluoromethoxy)benzoic acid330-12-1p-Trifluoromethoxybenzoic acidBenzoic acid, 4-(trifluoromethoxy)-p-Carboxyphenyl trifluoromethyl etherEINECS 206-352-3DTXSID20186633RefChem:97583DTXCID60109124206-352-3RATSANVPHHXDCT-UHFFFAOYSA-NMFCD00002541

Weitere Namen anzeigen

AKOS BBS-00006470RARECHEM AL BO 0419TIMTEC-BB SBB000455uoromethoxy)benzoic Acida,a,a-trifluoro-p-anisic acidAnti-Trifluoroxide Benzoic AcidsFor trifluoromethoxy benzoic acid4-TRIFLUOROMETHOXYBENZOIC ACID-D4

F1575-00744-trifluoromethoxybenzoic acid4-(Trifluoromethoxy)benzoicacidalpha,alpha,alpha-Trifluoro-p-anisic Acid4-Trifluoromethoxy-benzoic acidalpha,alpha,alpha-Trifluoro-p-anisic Acid; p-(Trifluoromethoxy)benzoic Acid;M4Fp-trifluoroanisic acid

Datenbank-Bezeichner

CAS: 330-12-1
PubChem CID: 67613
DTXSID: DTXSID20186633
ChEMBL: CHEMBL316498
EC Number: 206-352-3
Nikkaji: J193.758H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 206

Physikochemische Eigenschaften

Schmelzpunkt: 150 · 150-154 °C(lit.)
Siedepunkt: 203 °C · 203°C (rough estimate)
Dichte: 1.4251 · 1.4251 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Powder
pka: 3.85 · 3.85±0.10(Predicted)
Farbe: White to cream
BRN: 977356 · 977356
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC(F)(F)F)C=C1
CAS Datenbank: 330 · 330-12-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-(Trifluoromethoxy)benzoic acid(330-12-1)

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 (98%): 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 50 reports by companies from 10 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 (98%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.