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

HCID 2769586

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Grundinformationen

CAS: 187998-44-3
Standard-SMILES: Cc1c(C(=O)O)cnn1-c1ccc(Br)cc1
InChIKey: XHUOEOFQYJPQOZ-UHFFFAOYSA-N
Summenformel: C11H9BrN2O2
Durchschnittliche Molmasse: 281,1 g/mol
Monoisotopische Masse: 279,98474

Namen und Bezeichner

Bevorzugter Name: 1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-(4-bromophenyl)-5-methylpyrazole-4-carboxylic acid
Englischer Name: 1-(4-Bromo-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
Summenformel: C11H9BrN2O2
Molmasse: 281.11

Namen und Synonyme

1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid187998-44-3DTXSID10377775RefChem:224910DTXCID103288031-(4-bromophenyl)-5-methylpyrazole-4-carboxylic acidMFCD041227581-(4-Bromo-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(4-bromophenyl)-5-methyl-SCHEMBL23976951-(4-bromophenyl)-5-methyl-pyrazole-4-carboxylic AcidXHUOEOFQYJPQOZ-UHFFFAOYSA-N

Weitere Namen anzeigen

1-(4-Bromo-phenyl)-5-methyl-1H-pyrazole-4-

BBL011227AKOS000143927SY167845VS-02892CS-0204365EN300-29442C91568F023348

Datenbank-Bezeichner

CAS: 187998-44-3
PubChem CID: 2769586
DTXSID: DTXSID10377775
EC Number: 674-154-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 267

Physikochemische Eigenschaften

Schmelzpunkt: 213 °C · 213 °C
Siedepunkt: 422.4 · 422.4±35.0 °C(Predicted)
Dichte: 1.61 · 1.61±0.1 g/cm3(Predicted)
pka: 3.29 · 3.29±0.25(Predicted)

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 (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, 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.