(Pyrimidin-5-yl)boronic acid

HCID 2795193

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Grundinformationen

CAS: 109299-78-7
Standard-SMILES: OB(O)c1cncnc1
InChIKey: HZFPPBMKGYINDF-UHFFFAOYSA-N
Summenformel: C4H5BN2O2
Durchschnittliche Molmasse: 123,91 g/mol
Monoisotopische Masse: 124,0444078

Namen und Bezeichner

Bevorzugter Name: (Pyrimidin-5-yl)boronic acid
IUPAC: pyrimidin-5-ylboronic acid
Englischer Name: 5-Pyrimidinylboronic acid
Summenformel: C4H5BN2O2
Molmasse: 123.91

Namen und Synonyme

(pyrimidin-5-yl)boronic acidRefChem:406921673-929-8109299-78-75-Pyrimidinylboronic acidPyrimidine-5-boronic acidpyrimidin-5-ylboronic acid5-pyrimidineboronic acid5-Pyrimidylboronic AcidMFCD030023665-pyrimidine boronic acid5-Pyrimidinylboronic acid;Pyrimidine-5-boronic acid

Weitere Namen anzeigen

4-METHYL-1H-IMIDAZOLE-2-CARBALDEHYDECAS:109299-78-7Pyrimidine-5-Boronic5-Pyrimidinylboronic5-PyriMinylbornic acid5-pyrimidine boric acid5-PyrimidinylboronicaciPYRIMIDINYL-5-BORONIC ACID12 Pyrimidine-5-Boronic Acid

pyrimidin-5-boronic acidBORONIC ACID, 5-PYRIMIDINYL-pyrimidin-5-yl boronic acidpyrimidin-5-yl-5-boronic acid5-pyrimidyl-boronic acidpyrimid-5-ylboronic acidpyrimidin-5-ylboronicacidpyrimidine 5-boronic acid

Datenbank-Bezeichner

CAS: 109299-78-7
PubChem CID: 2795193
DTXSID: DTXSID70383574
EC Number: 673-929-8
Nikkaji: J1.787.870K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 84,6

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-114 °C
Siedepunkt: 334.7 · 334.7±34.0 °C(Predicted)
Dichte: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Soluble in Ether, MeOH, DMSO, THF.
Aggregatzustand: powder to crystal
pka: 5.23 · 5.23±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C4H5BN2O2/c8-5(9)4-1-6-3-7-2-4/h1-3,8-9H
InChIKey: HZFPPBMKGYINDF-UHFFFAOYSA-N
SMILES: B(C1=CN=CN=C1)(O)O
CAS Datenbank: 109299 · 109299-78-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.