(2-Chloropyrimidin-5-yl)boronic acid

HCID 21747362CAS 1003845-06-4

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Grundinformationen

Standard-SMILES: OB(O)c1cnc(Cl)nc1
InChIKey: YTCIHPTZKKWKKC-UHFFFAOYSA-N
Summenformel: C4H4BClN2O2
Durchschnittliche Molmasse: 158,35 g/mol
Monoisotopische Masse: 158,00543545

Namen und Bezeichner

Bevorzugter Name: (2-Chloropyrimidin-5-yl)boronic acid
IUPAC: (2-chloropyrimidin-5-yl)boronic acid
Englischer Name: 2-CHLOROPYRIMIDINE-5-BORONIC ACID
Summenformel: C4H4BClN2O2
Molmasse: 158.35

Namen und Synonyme

1003845-06-4(2-chloropyrimidin-5-yl)boronic acidDTXSID60617678RefChem:205956DTXCID40568432695-338-42-CHLOROPYRIMIDINE-5-BORONIC ACID2-Chloro-5-pyrimidineboronic acid2-chloropyrimidin-5-ylboronic acidMFCD08063113BORONIC ACID, B-(2-CHLORO-5-PYRIMIDINYL)-2-chloropyrimidin-5-ylboronicacid

Weitere Namen anzeigen

ALKYL HYDROXIMIC ACID2-Chloropyrimidine-5-boro...2-Chloro-pyridineyl-5-boronic2-Chloropyrimidine-5-BoronicAci2-Chloropyrimidin-5-boronic acid4-Chloro-2-pyrimidine boronic acid2-Chloro-pyridineyl-5-boronic acid

AKOS006286935(2-chloropyrimidin-5-yl)-boronic acidPB14538SY002015FT-06473852-CHLORO-5-PYRIMSCHEMBL1427905YTCIHPTZKKWKKC-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 1003845-06-4
PubChem CID: 21747362
DTXSID: DTXSID60617678
EC Number: 695-338-4
Nikkaji: J2.543.577J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 107

Physikochemische Eigenschaften

Siedepunkt: 425.4 · 425.4±37.0 °C(Predicted)
Dichte: 1.52 · 1.52±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 5.03 · 5.03±0.11(Predicted)
Aggregatzustand: Powder
Farbe: White
InChI: InChI=1S/C4H4BClN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChIKey: YTCIHPTZKKWKKC-UHFFFAOYSA-N
SMILES: B(C1=CN=C(Cl)N=C1)(O)O
CAS Datenbank: 1003845 · 1003845-06-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4.8% (1 of 21) of reports.

Warning

H302 (90.5%): 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 21 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (90.5%)

Sicherheitsdaten

hs_code: 2933599590

Chemie und Industrie

Anwendungen

Verwenden2-Chloropyrimidine-5-boronic acid is a pyrimidine-boronic acid compound, mainly used as a raw material for organic synthesis or a reagent for chemical reactions.