7-Hydroxy-4-trifluoromethylcoumarin

HCID 5375667CAS 575-03-1

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Grundinformationen

Standard-SMILES: O=c1cc(C(F)(F)F)c2ccc(O)cc2o1
InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
Summenformel: C10H5F3O3
Durchschnittliche Molmasse: 230,14 g/mol
Monoisotopische Masse: 230,01907868

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 7-Hydroxy-4-trifluoromethylcoumarin
IUPAC: 7-hydroxy-4-(trifluoromethyl)chromen-2-one
Englischer Name: 7-HYDROXY-4-(TRIFLUOROMETHYL)COUMARIN
Summenformel: C10H5F3O3
Molmasse: 230.14

Namen und Synonyme

575-03-17-Hydroxy-4-trifluoromethylcoumarin7-hydroxy-4-(trifluoromethyl)chromen-2-one7,4-HfcDTXSID80206109RefChem:546573DTXCID301286007-Hydroxy-4-(trifluoromethyl)coumarin7-Hydroxy-4-(trifluoromethyl)-2H-chromen-2-oneMFCD000375784-(Trifluoromethyl)umbelliferoneC10H5F3O3

Weitere Namen anzeigen

TFMUBUTTPARK 20\02-70TFMU, Coumarin 174TIMTEC-BB SBB006559Acenocoumarol Impurity 51TRIFLUOROMETHYLUMBELLIFERONE4-(TRIFLUOROMETHYL)UMBELLIFERONBETA-TRIFLUOROMETHYLUMBELLIFERONE

7-Hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-oneSCHEMBL3075082H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)-CHEMBL1046794-trifluoromethyl-7-hydroxycoumarinBBL010638AKOS001044552NSC-138174

Datenbank-Bezeichner

CAS: 575-03-1
PubChem CID: 5375667
DTXSID: DTXSID80206109
ChEMBL: CHEMBL104679
EC Number: 624-706-9
Nikkaji: J655.930A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 16
Formalladung: 0
Komplexität: 335

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-180 °C (lit.)
Siedepunkt: 311.4 · 311.4±42.0 °C(Predicted)
Dichte: 1.4435 · 1.4435 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMF: soluble
Aggregatzustand: powder to crystal
pka: 7.23 · 7.23±0.20(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 210932 · 210932
InChI: InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
SMILES: C1(=O)OC2=CC(O)=CC=C2C(C(F)(F)F)=C1
CAS Datenbank: 575 · 575-03-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (91.9%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 74 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 2 (91.9%)

Sicherheitsdaten

F: 8-10
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29322090
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 26-36-45
hazard_class: IRRITANT
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites · 1 Eintrag

7-Hydroxy-4-trifluoromethylcourmarin is a known human metabolite of 7-Ethoxy-4-trifluoromethylcoumarin, 7-methoxy-4-trifluoromethylcoumarin, 7-benzyloxy-4-trifluoromethylcoumarin, zinc02949712, and 4-(trifluoromethyl)-7-[2,5-bis(trifluoromethyl)benzyloxy]coumarin.

Anwendungen · 1 Eintrag

Verwenden7-Hydroxy-4-(trifluoromethyl)coumarin is an halogenated metabolite of Coumarin (C755380), an naturally occurring organic compound that exists in many plants. Coumarin is the precursor molecule in the synthesis of various synthetic anti-coagulant such as warfarin (W498500)/.