4-Cyclopropylbenzeneboronic acid

HCID 2849428CAS 302333-80-8

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Grundinformationen

Standard-SMILES: OB(O)c1ccc(C2CC2)cc1
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
Summenformel: C9H11BO2
Durchschnittliche Molmasse: 162 g/mol
Monoisotopische Masse: 162,0852098

Namen und Bezeichner

Bevorzugter Name: 4-Cyclopropylbenzeneboronic acid
IUPAC: (4-cyclopropylphenyl)boronic acid
Englischer Name: 4-Cyclopropyl-benzeneboronic acid
Summenformel: C9H11BO2
Molmasse: 161.99

Namen und Synonyme

4-Cyclopropylbenzeneboronic acidRefChem:522447828-108-0302333-80-84-CYCLOPROPYLPHENYLBORONIC ACID(4-cyclopropylphenyl)boronic AcidBoronic acid, B-(4-cyclopropylphenyl)-4-CYCLOPROPYL-BENZENEBORONIC ACIDMFCD013090644-Cyclopropyl-phenylboronic acidDTXSID60385961CCG-2660

Weitere Namen anzeigen

(4-cyclopropylphenyl)boronicaci

AKOS006276750AC-30698AS-46749CS-00407634-cyclopropyl-benzeneboronic acid, AldrichCPREN300-3219449Boronic acid, (4-cyclopropylphenyl)-(4-Cyclopropylphenyl)boronicacid

Datenbank-Bezeichner

CAS: 302333-80-8
PubChem CID: 2849428
DTXSID: DTXSID60385961
EC Number: 828-108-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Siedepunkt: 320.3 · 320.3±35.0 °C(Predicted)
Dichte: 1.17 · 1.17
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 8.74 · 8.74±0.10(Predicted)
Aggregatzustand: solid
Farbe: White
InChI: 1S/C9H11BO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7,11-12H,1-2H2
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(cc1)C2CC2

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 2 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Cyclopropylphenylboronic Acid is an intermediate used to prepare substituted indoles as PPAR-γ binding agents. It is also used in the synthesis of thienopyrimidine bisphosphonate inhibitors of farnesyl pyrophosphate synthase for potential bone resorption treatment.