1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

HCID 4270263CAS 217073-76-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1c(C(=O)O)cnn1-c1ccc(F)cc1
InChIKey: KBQWFOMDKNVSAD-UHFFFAOYSA-N
Summenformel: C11H9FN2O2
Durchschnittliche Molmasse: 220,2 g/mol
Monoisotopische Masse: 220,06480575

Namen und Bezeichner

Bevorzugter Name: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
Englischer Name: 1-(4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Summenformel: C11H9FN2O2
Molmasse: 220.2

Namen und Synonyme

1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acidDTXSID50401422RefChem:425591DTXCID40352277217073-76-21-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acidMFCD02677737SCHEMBL10742331H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-5-methyl-OSM-S-2421-(4-Fluoro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acidAMY7852

Weitere Namen anzeigen

BUTTPARK 97\18-49RARECHEM AL BE 1356SALOR-INT L317667-1EA4-Carboxy-1-(4-fluorophenyl)-5-methyl-1H-pyrazole, 1-(4-Carboxy-5-methyl-1H-pyrazol-1-yl)-4-fluorobenzene

KBQWFOMDKN1-(4-fluorophenyl)-5-methyl-pyrazole-4-carboxylic AcidKBQWFOMDKNVSAD-UHFFFAOYSA-N3-methylbenzothiophene-2-carbaldehydeBBL011170SBB079194AKOS000131854AS-5669

Datenbank-Bezeichner

CAS: 217073-76-2
PubChem CID: 4270263
DTXSID: DTXSID50401422
EC Number: 674-153-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 267

Physikochemische Eigenschaften

Schmelzpunkt: 165 °C · 165 °C
Siedepunkt: 376.4 · 376.4±32.0 °C(Predicted)
Dichte: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 3.32 · 3.32±0.25(Predicted)
Farbe: White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 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]

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.