((1E)-prop-1-en-1-yl)boronic acid

HCID 6157276CAS 7547-97-9

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Grundinformationen

Standard-SMILES: C/C=C/B(O)O
InChIKey: CBMCZKMIOZYAHS-NSCUHMNNSA-N
Summenformel: C3H7BO2
Durchschnittliche Molmasse: 85,9 g/mol

Namen und Bezeichner

Bevorzugter Name: ((1E)-prop-1-en-1-yl)boronic acid
IUPAC: [(E)-prop-1-enyl]boronic acid
Englischer Name: trans-1-Propen-1-ylboronic acid
Summenformel: C3H7BO2
Molmasse: 85.9

Namen und Synonyme

7547-97-9[(1E)-PROP-1-EN-1-YL]BORONIC ACID((1E)-prop-1-en-1-yl)boronic acidRefChem:389515846-628-6trans-1-Propen-1-ylboronic acidtrans-1-Propen-1-yl-boronic acid(E)-Prop-1-en-1-ylboronic acidProp-1-en-1-ylboronic acid[(E)-prop-1-enyl]boronic acid(E)-Prop-1-enylboronic acidtrans-Propenylboronic acid

Weitere Namen anzeigen

Trans-1-Propen-1-yLAntipolypropylene boric acid(E)-1-propen-1-yl-boronicacidrans-1-Propen-1-ylboronic acid

trans-1-Propeneboronic acidMFCD02179501C3H7BO26336-44-3trans-1-Propenylboronic acid(prop-1-en-1-yl)boronic acidtrans-1-Propene-1-boronic Acid(E)-1-Propen-1-ylboronic acid

Datenbank-Bezeichner

CAS: 7547-97-9
PubChem CID: 6157276
EC Number: 846-628-6
Nikkaji: J2.114.299I、J2.469.403H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 50,8

Physikochemische Eigenschaften

Schmelzpunkt: 123 · 123-127 °C(lit.)
Siedepunkt: 175.6 · 175.6±23.0 °C(Predicted)
Dichte: 0.972 g/cm3 · 0.972 g/cm3(Temp: 19 °C)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Very Slightly, Heated), Methanol (Very Slightly)
Aggregatzustand: Solid
pka: 9.8 · 9.80±0.43(Predicted)
Farbe: Pale Beige
InChI: InChI=1S/C3H7BO2/c1-2-3-4(5)6/h2-3,5-6H,1H3/b3-2+
InChIKey: CBMCZKMIOZYAHS-NSCUHMNNSA-N
SMILES: C(=C/C)\B(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2931900090
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for:Palladium-phosphine-catalyzed Suzuki-Miyaura coupling reactionsCu(II)-mediated Ullmann-type couplingReactant for preparation of:Alkynylphenoxyacetic acids as DP2 receptor antagonists for treatment of allergic inflammatory diseasesTetrahydrobenzothiophenes as conformationally restricted enol-mimic inhibitors of type II dehydroquinase via Paal-Knorr synthesis involving Suzuki couplingHighly substituted benzannulated cyclooctanol derivatives by samarium diiodide-mediated cyclizationStereospecific dienes via nickel-catalyzed three-component reductive coupling with alkynes and enones