1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid

HCID 2807771CAS 119083-00-0

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Grundinformationen

Standard-SMILES: Cn1ncc(C(=O)O)c1C(F)(F)F
InChIKey: VAKOSNKAXYJZRG-UHFFFAOYSA-N
Summenformel: C6H5F3N2O2
Durchschnittliche Molmasse: 194,11 g/mol
Monoisotopische Masse: 194,03031189

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
IUPAC: 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Englischer Name: 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Summenformel: C6H5F3N2O2
Molmasse: 194.11

Namen und Synonyme

1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acidRefChem:434466824-664-31-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-0MFCD041101821H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-Maybridge4_000816VAKOSNKAXYJZRG-UHFFFAOYSA-N1-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acidSCHEMBL1196081DTXSID10384560

Weitere Namen anzeigen

BUTTPARK 99\18-231-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ,97%

HMS1523F02SBB091682STL411793AKOS009227602SB13873IDI1_031398AC-27614DS-14837

Datenbank-Bezeichner

CAS: 119083-00-0
PubChem CID: 2807771
DTXSID: DTXSID10384560
EC Number: 824-664-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 218

Physikochemische Eigenschaften

Schmelzpunkt: 121 to · 121.0 to 125.0 °C
Siedepunkt: 285.6 · 285.6±40.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.93 · 2.93±0.36(Predicted)
Farbe: White to Light yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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, 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 2 reports by companies from 2 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.