1-Methyl-1H-pyrazole-4-boronic acid

HCID 11263501

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Grundinformationen

CAS: 847818-55-7
Standard-SMILES: Cn1cc(B(O)O)cn1
InChIKey: RYGOBSYXIIUFOR-UHFFFAOYSA-N
Summenformel: C4H7BN2O2
Durchschnittliche Molmasse: 125,92 g/mol
Monoisotopische Masse: 126,06005786

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-1H-pyrazole-4-boronic acid
IUPAC: (1-methylpyrazol-4-yl)boronic acid
Englischer Name: 1-Methyl-1H-pyrazole-4-boronic acid
Summenformel: C4H7BN2O2
Molmasse: 125.92

Namen und Synonyme

847818-55-71-Methyl-1H-pyrazole-4-boronic acid(1-Methyl-1H-pyrazol-4-yl)boronic acidDTXSID70460410RefChem:433889DTXCID10411229690-821-61-Methylpyrazole-4-boronic acid(1-methylpyrazol-4-yl)boronic Acid1-methyl-1H-pyrazol-4-ylboronic acidMFCD09414709N-methylpyrazole-4-boronic acid

Weitere Namen anzeigen

e-4-boronic Acid4-Borono-1-methyl-1H-pyrazole1-Methylpyrazole-4-boric acid(1-methyl-1H-pyrazol-4-yl)boro1-Methyl-4-pyrazoleboronic Acid1-Methylpyrazole-1H-4-boronic acid(1-Methyl-4-pyrazolyl)boronic acid

1-methyl-pyrazole-4-boronic acidN-methyl-pyrazole-4-boronic acid1-methyl-pyrazol-4-yl-boronic acidAB50582AC-6995F0001-21411-methyl-1H-pyrazol-4-yl-4-boronic acidBoronic acid, (1-methyl-1H-pyrazol-4-yl)-

Datenbank-Bezeichner

CAS: 847818-55-7
PubChem CID: 11263501
DTXSID: DTXSID70460410
EC Number: 690-821-6
Nikkaji: J2.855.154A

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 58,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 101

Physikochemische Eigenschaften

Siedepunkt: 323 · 323 ºC
Dichte: 1.23 · 1.23
Flammpunkt: 149 · 149 ºC
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 7.77 · 7.77±0.10(Predicted)
Aggregatzustand: solid
Farbe: White
InChI: InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
InChIKey: RYGOBSYXIIUFOR-UHFFFAOYSA-N
SMILES: B(C1=CN(C)N=C1)(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.