3-Chloro-5-(trifluoromethyl)pyridin-2-ol

HCID 725436CAS 76041-71-9

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Grundinformationen

Standard-SMILES: O=c1[nH]cc(C(F)(F)F)cc1Cl
InChIKey: AJPOOWWMZOPUCG-UHFFFAOYSA-N
Summenformel: C6H3ClF3NO
Durchschnittliche Molmasse: 197,543 g/mol
Monoisotopische Masse: 196,98552606

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-5-(trifluoromethyl)pyridin-2-ol
IUPAC: 3-Chloro-5-(trifluoromethyl)pyridin-2-ol
Englischer Name: 3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine
Summenformel: C6H3ClF3NO
Molmasse: 197.54

Namen und Synonyme

3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-OLBUTTPARK 45\01-15Haloxyfop-pyridinol Metabolite2-hydroxy-3-chloro-5-trifluoropyridine3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINOL3-Chloro-5-(trifluoroMethyl)pyridin-2(3H)-one3-chloro-5-(trifluoromethyl)-1H-pyridin-2-one3-Chloro-2-hydroxy-5-(trifloromethyl)pyridine3-Chloro-5-(trifluoromethyl)pyridin-2(1H)-one3-Chloro-5-(trifluoromethyl)-2-hydroxypyridine

Datenbank-Bezeichner

CAS: 76041-71-9、79623-37-3
PubChem CID: 725436
DTXSID: DTXSID901000628
EC Number: 625-371-1
Nikkaji: J752.351C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 279

Physikochemische Eigenschaften

Schmelzpunkt: 159 · 159-161 °C (lit.)
Siedepunkt: 234.6 · 234.6±40.0 °C(Predicted)
Dichte: 1.53 · 1.53±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 8.06 · 8.06±0.10(Predicted)
Aggregatzustand: Solid
InChI: 1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
InChIKey: AJPOOWWMZOPUCG-UHFFFAOYSA-N
SMILES: Oc1ncc(cc1Cl)C(F)(F)F
CAS Datenbank: 76041 · 76041-71-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H300 (88.4%): Fatal if swallowed [Danger Acute toxicity, oral]；H315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 43 reports by companies from 6 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.