3-Chloro-4-pyridineboronic acid

HCID 3861877CAS 458532-98-4

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Grundinformationen

Standard-SMILES: OB(O)c1ccncc1Cl
InChIKey: JLIHQPWLAOYTRH-UHFFFAOYSA-N
Summenformel: C5H5BClNO2
Durchschnittliche Molmasse: 157,36 g/mol
Monoisotopische Masse: 157,0101863

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-4-pyridineboronic acid
IUPAC: (3-chloro-4-pyridinyl)boronic acid
Englischer Name: 3-Chloro-4-pyridineboronic acid hydrate
Summenformel: C5H5BClNO2
Molmasse: 157.36

Namen und Synonyme

458532-98-43-Chloro-4-pyridineboronic acid(3-chloropyridin-4-yl)boronic Acid3-Chloropyridine-4-boronic acidBORONIC ACID, (3-CHLORO-4-PYRIDINYL)-MFCD034259423-chloropyridin-4-ylboronic acid(3-chloro-4-pyridyl)boronic acidSCHEMBL1157763-Chloropyridin-4-boronic acidDTXSID10397514JLIHQPWLAOYTRH-UHFFFAOYSA-N

Weitere Namen anzeigen

3-CHLOROPYRIDINE-4-BORONIC ACID HYDRATE4-Borono-3-chloropyridine3-Chloropyridine-4-boronicaci3-chloro-4-pyridylboronic acid3-Chlorolpyridine-4-boronic acid3-chloro-4-pyridinylboronic acid

(3-chloropyridin-4-yl)boronicAcid3-chloro-pyridine-4-yl boronic acidSBB052573AKOS006220751AB14722CS-W010907GS-6282BP-10401

Datenbank-Bezeichner

CAS: 458532-98-4
PubChem CID: 3861877
DTXSID: DTXSID10397514
EC Number: 692-590-7
Nikkaji: J1.748.342K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 114

Physikochemische Eigenschaften

Schmelzpunkt: 95 · 95-97
Siedepunkt: 329.6 · 329.6±52.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: solid
pka: 7.3 · 7.30±0.58(Predicted)
Farbe: Beige
Wasserlöslichkeit: Slightly soluble in water.
CAS Datenbank: 458532 · 458532-98-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 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.