Cyclopropylboronic acid

HCID 2760897CAS 411235-57-9

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Grundinformationen

Standard-SMILES: OB(O)C1CC1
InChIKey: WLVKDFJTYKELLQ-UHFFFAOYSA-N
Summenformel: C3H7BO2
Durchschnittliche Molmasse: 85,9 g/mol
Monoisotopische Masse: 86,05390986

Namen und Bezeichner

Bevorzugter Name: Cyclopropylboronic acid
IUPAC: cyclopropylboronic acid
Englischer Name: Cyclopropylboronic acid
Summenformel: C3H7BO2
Molmasse: 85.9

Namen und Synonyme

Cyclopropylboronic acid411235-57-9DTXSID00375402RefChem:129954DTXCID20326431609-890-0Cyclopropyl Boronic AcidMFCD04038750CYCLOPROPANEBORONIC ACIDBORONIC ACID, CYCLOPROPYL-cyclopropylboranediolcyclopropyboronic acid

Weitere Namen anzeigen

CyclopropylboronicAKOS BRN-0457BoronocyclopropaneCyclopropylboronicaCYCLOROPYLBORONIC ACIDB-Cyclopropylboronic AcidCyclopropylboronic acid 95%

cylcopropylboronic acidcycloproyl boronic acidcyclopropanylboronic acidAC-6414BP-10013HY-59219Cyclopropylboronicacidcyclopropyl-boronic acid

Datenbank-Bezeichner

CAS: 411235-57-9
PubChem CID: 2760897
DTXSID: DTXSID00375402
EC Number: 609-890-0
Nikkaji: J1.792.918F

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: 90 · 90-95 °C (lit.)
Siedepunkt: 205.1 · 205.1±23.0 °C(Predicted)
Dichte: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Löslichkeit: DMSO
pka: 10.49 · 10.49±0.20(Predicted)
Aggregatzustand: Powder
Farbe: white
InChI: InChI=1S/C3H7BO2/c5-4(6)3-1-2-3/h3,5-6H,1-2H2
InChIKey: WLVKDFJTYKELLQ-UHFFFAOYSA-N
SMILES: C1CC1B(O)O
CAS Datenbank: 411235 · 411235-57-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 6.7% (1 of 15) of reports.

Danger

H242 (20%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]

P203, P210, P234, P235, P240, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P410, P411, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSelf-react. C (20%)

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29319090
risk_code: 22-36-61-60-36/37/38
hazard_code: Xn,T
safety_code: 26-36-45-53-37/39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Repr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReagent used for• ;Microwave-assisted copper(II)-catalyzed N-cyclopropylation1• ;Nickel- and copper-catalyzed Suzuki-Miyaura coupling reaction of arenes2• ;Palladacycle-catalyzed Suzuki-cross coupling of aryl halides with cyclopropylboronic acid3• ;Palladium(0)-catalyzed cyclopropane C-H bond functionalization4• ;Palladium-catalyzed decarboxylative coupling5• ;Palladium-catalyzed ligand-directed oxidative functionalization of cyclopropanes6• ;Palladium-catalyzed Suzuki coupling reaction7Reagent used in Preparation of• ;Diaryl ketones by arylation