1-Benzyl-1H-pyrazole-4-boronic acid

HCID 3352881CAS 852362-22-2

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Grundinformationen

Standard-SMILES: OB(O)c1cnn(Cc2ccccc2)c1
InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N
Summenformel: C10H11BN2O2
Durchschnittliche Molmasse: 202,02 g/mol
Monoisotopische Masse: 202,0913578

Namen und Bezeichner

Bevorzugter Name: 1-Benzyl-1H-pyrazole-4-boronic acid
IUPAC: (1-benzylpyrazol-4-yl)boronic acid
Englischer Name: 1-Benzyl-1H-pyrazole-4-boronic acid
Summenformel: C10H11BN2O2
Molmasse: 202.02

Namen und Synonyme

852362-22-21-Benzyl-1H-pyrazole-4-boronic acidDTXSID30391716RefChem:227918DTXCID40342577695-016-3(1-Benzyl-1H-pyrazol-4-yl)boronic acid(1-benzylpyrazol-4-yl)boronic AcidMFCD040387601-benzylpyrazole-4-boronic acidBoronic acid, [1-(phenylmethyl)-1H-pyrazol-4-yl]-AKOS004116327

Weitere Namen anzeigen

1H-Pyrazole-benzyl-4-boronic acid1-BENZYL-4-1H-PYRAZOLEBORONIC ACID1-Benzyl-1H-pyrazol-4-boronic acid1H-PYRAZOLE-1-BENZYL-4-BORONIC ACID1-BENZYL-1H-PYRAZOL-4-YLBORONIC ACID[4-(1-pyrazolylmethyl)phenyl]boronic acid

AB17200BS-2021NCGC00249527-01CS-0046117D70990EN300-212556akos brn-0254AMY1022

Datenbank-Bezeichner

CAS: 852362-22-2
PubChem CID: 3352881
DTXSID: DTXSID30391716
ChEBI: CHEBI:188912
EC Number: 677-064-7、695-016-3
Nikkaji: J2.292.214I

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 58,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 198

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-81℃
Siedepunkt: 438.4 · 438.4±47.0 °C(Predicted)
Dichte: 1.17 · 1.17
storage temp.: 2 · 2-8°C
Aggregatzustand: powder or crystals
pka: 7.73 · 7.73±0.10(Predicted)
InChI: 1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N
SMILES: OB(O)c1cnn(Cc2ccccc2)c1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 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.