Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate

HCID 673643CAS 514816-42-3

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Grundinformationen

Standard-SMILES: COC(=O)c1c(Br)cnn1C
InChIKey: XOGHZBXSBLBJHQ-UHFFFAOYSA-N
Summenformel: C6H7BrN2O2
Durchschnittliche Molmasse: 219,04 g/mol
Monoisotopische Masse: 217,96908956

Namen und Bezeichner

Bevorzugter Name: Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
IUPAC: methyl 4-bromo-1-methylpyrazole-5-carboxylate
Englischer Name: methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
Summenformel: C6H7BrN2O2
Molmasse: 219.04

Namen und Synonyme

methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate514816-42-3DTXSID50350087RefChem:355597DTXCID70301157836-336-7methyl 4-bromo-2-methylpyrazole-3-carboxylateMFCD014598501H-Pyrazole-5-carboxylic acid, 4-bromo-1-methyl-, methyl esterMethyl 4-bromo-2-methyl-pyrazole-3-carboxylateBBL013090STK315996

Weitere Namen anzeigen

4-bromo-1-methylpyrazole-5-methylcarboxylate4-bromo-2-methyl-3-pyrazolecarboxylic acid methyl ester4-bromo-2-methyl-pyrazole-3-carboxylic acid methyl ester1H-pyrazole-5-carboxylic acid, 4-bromo-1-methyl-, methyl e4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid methyl estermethyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate(SALTDATA: FREE)

AC-30767SY082288EN300-232375Methyl 4-bromo-2-methyl-2H-pyrazole-3-carboxylatemethyl 4-bromo-1-methylpyrazole-5-carboxylateAMY12037FT-0679636A871272

Datenbank-Bezeichner

CAS: 514816-42-3
PubChem CID: 673643
DTXSID: DTXSID50350087
EC Number: 836-336-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 44,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Siedepunkt: 276.5 · 276.5±20.0 °C(Predicted)
Dichte: 1.67 · 1.67±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -1.57 · -1.57±0.10(Predicted)
InChI: InChI=1S/C6H7BrN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
InChIKey: XOGHZBXSBLBJHQ-UHFFFAOYSA-N
SMILES: N1(C)C(C(OC)=O)=C(Br)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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.