(Pyridin-4-yl)boronic acid

HCID 2734379

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Grundinformationen

CAS: 1692-15-5
Standard-SMILES: OB(O)c1ccncc1
InChIKey: QLULGIRFKAWHOJ-UHFFFAOYSA-N
Summenformel: C5H6BNO2
Durchschnittliche Molmasse: 122,92 g/mol
Monoisotopische Masse: 123,04915883

Namen und Bezeichner

Bevorzugter Name: (Pyridin-4-yl)boronic acid
IUPAC: pyridin-4-ylboronic acid
Englischer Name: Pyridine-4-boronic acid
Summenformel: C5H6BNO2
Molmasse: 122.92

Namen und Synonyme

(pyridin-4-yl)boronic acidRefChem:406914671-679-4Pyridine-4-boronic acid1692-15-5Pyridin-4-ylboronic acid4-Pyridineboronic acid4-Pyridylboronic Acid4-pyridinylboronic acidMFCD01074545Pyridine-4-boronicacidBoronic acid, B-4-pyridinyl-

Weitere Namen anzeigen

Pyridin-4-ylboronic acid, 97%, May contain varying aMounts of anhydrideAKOS BRN-02734-BoronopyridineBUTTPARK 43\57-08CHEMBRDG-BB 3200984

Pyridine-4-ylboronic acidpyridyl-4-boronic acid4-pyridine-boronic acid4-pyridine-boronic acid-4-PyridineboronicSTR04030NCGC00249452-02BP-10299

Datenbank-Bezeichner

CAS: 1692-15-5
PubChem CID: 2734379
DTXSID: DTXSID90370269
EC Number: 671-679-4
Nikkaji: J1.107.939C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 83

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 308.8 · 308.8±34.0 °C(Predicted)
Dichte: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Löslichkeit: Aqueous Acid (Slightly), Water (Slightly)
Aggregatzustand: Solid
pka: 7.59 · 7.59±0.10(Predicted)
Farbe: White to Off-White
BRN: 471944 · 471944
InChI: InChI=1S/C5H6BNO2/c8-6(9)5-1-3-7-4-2-5/h1-4,8-9H
InChIKey: QLULGIRFKAWHOJ-UHFFFAOYSA-N
SMILES: C1=NC=CC(B(O)O)=C1
CAS Datenbank: 1692 · 1692-15-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 18.8% (3 of 16) of reports.

Warning

H302 (12.5%): 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 16 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-22-34-11
hazard_code: Xn,Xi,C,F
hazard_note: Irritant
safety_code: 22-24/25-36/37/39-26-45-16
hazard_class: IRRITANT, KEEP COLD
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungPyridine-4-boronic acid is a kind of boronic acid derivative. It is useful building blocks in crystal engineering. It can also be used as a catalyst to act as a dehydrative condensation agent to synthesize amides using carboxylic acid and amines as raw materials. Its derivative, polystyrene-bound 4-pyridineboronic acid, is a useful catalyst for amidation reaction and esterification of alpha-hydrocarboxylic acids.

VerwendenBoronic acid derivatives and their binding affinities with diols.