5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

HCID 1478459

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Grundinformationen

CAS: 128455-62-9
Standard-SMILES: Cn1nc(C(F)(F)F)c(C=O)c1Cl
InChIKey: PZOZNOVIRZSNHJ-UHFFFAOYSA-N
Summenformel: C6H4ClF3N2O
Durchschnittliche Molmasse: 212,56 g/mol
Monoisotopische Masse: 211,9964249

Namen und Bezeichner

Bevorzugter Name: 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
IUPAC: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
Englischer Name: 5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxaldehyde
Summenformel: C6H4ClF3N2O
Molmasse: 212.56

Namen und Synonyme

128455-62-95-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehydeDTXSID80363145RefChem:534300DTXCID80314192672-009-35-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxaldehydeMFCD000681301H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl-3-(trifluoromethyl)-AB027711-methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxaldehyde

Weitere Namen anzeigen

AKOS B029556BUTTPARK 46\18-83TIMTEC-BB SBB0005273-trifluoromethyl-1-methyl-1H-5-chloropyrazole-4-carbaldehyde5-chloro-l-methyl-3- trifluoromethyl-4-pyrazolecarboxaldehyde5-chloro-1-methyl-3-(trifluoromethyl)-4-pyrazolecarboxaldehyde5-Chloro-1-methyl-3-(trifluoromethyl0pyrazole-4-carboxaldehyde

5-chloro-1-methyl-3-trifluoromethyl-1h-pyrazole-4-carbaldehyde5-chloro-1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxaldehyde5-Chloro-4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazoleAMY12267BB 03040401H-Pyrazole-4-carboxaldehyde,5-chloro-1-methyl-3-(trifluoromethyl)-5-chloro-1-methyl-3-(trifSCHEMBL757178

Datenbank-Bezeichner

CAS: 128455-62-9
PubChem CID: 1478459
DTXSID: DTXSID80363145
EC Number: 672-009-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-44°C
Siedepunkt: 239.6 · 239.6±40.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -4.03 · -4.03±0.10(Predicted)
InChI: InChI=1S/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3
InChIKey: PZOZNOVIRZSNHJ-UHFFFAOYSA-N
SMILES: N1(C)C(Cl)=C(C=O)C(C(F)(F)F)=N1
CAS Datenbank: 128455 · 128455-62-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 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.