2-Methylpyridine-3-boronic acid

HCID 20111647CAS 899436-71-6

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Grundinformationen

Standard-SMILES: Cc1ncccc1B(O)O
InChIKey: TWKMYNQPIICYNV-UHFFFAOYSA-N
Summenformel: C6H8BNO2
Durchschnittliche Molmasse: 136,95 g/mol
Monoisotopische Masse: 137,0648089

Namen und Bezeichner

Bevorzugter Name: 2-Methylpyridine-3-boronic acid
IUPAC: (2-methyl-3-pyridinyl)boronic acid
Englischer Name: 2-Methylpyridine-3-boronic acid
Summenformel: C6H8BNO2
Molmasse: 136.94

Namen und Synonyme

2-METHYLPYRIDINE-3-BORONIC ACIDRefChem:476228812-429-8899436-71-6(2-methylpyridin-3-yl)boronic acid2-Methyl-3-pyridinylboronic acid2-Methylpyridin-3-ylboronic acidMFCD073688252-methyl-3-pyridineboronic acidBoronic acid, B-(2-methyl-3-pyridinyl)-DTXSID806025812-methylpyridin-3-yl-3-boronic acid

Weitere Namen anzeigen

3-Borono-2-methylpyridine2-PICOLINE-3-BORONIC ACID2-Methylpyridine-3-boronic aci2-Methylpyridine-3-boronic acid 96%2-Methylpyridine-3-boronic acid, tech

2-Methyl-3-pyridinylboronic acid(Lithium salt)EN300-316427(2-methyl-3-pyridyl)boronic acid2-Methyl-3-pyridinyl boronic acid(2-methyl-3-pyridinyl)boronic acidBoronic acid, (2-methyl-3-pyridinyl)-SCHEMBL586439SCHEMBL29515564

Datenbank-Bezeichner

CAS: 899436-71-6
PubChem CID: 20111647
DTXSID: DTXSID80602581
EC Number: 812-429-8

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: 110

Physikochemische Eigenschaften

Siedepunkt: 303.6 · 303.6±44.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 4.08 · 4.08±0.58(Predicted)
Aggregatzustand: solid
Farbe: tan
InChI: InChI=1S/C6H8BNO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4,9-10H,1H3
InChIKey: TWKMYNQPIICYNV-UHFFFAOYSA-N
SMILES: B(C1=CC=CN=C1C)(O)O
CAS Datenbank: 899436 · 899436-71-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.