(2H-1,3-benzodioxol-5-yl)boronic acid

HCID 2734371

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Grundinformationen

CAS: 94839-07-3
Standard-SMILES: OB(O)c1ccc2c(c1)OCO2
InChIKey: CMHPUBKZZPSUIQ-UHFFFAOYSA-N
Summenformel: C7H7BO4
Durchschnittliche Molmasse: 165,94 g/mol
Monoisotopische Masse: 166,0437391

Namen und Bezeichner

Bevorzugter Name: (2H-1,3-benzodioxol-5-yl)boronic acid
IUPAC: 1,3-benzodioxol-5-ylboronic acid
Englischer Name: 3,4-Methylenedioxyphenylboronic acid
Summenformel: C7H7BO4
Molmasse: 165.94

Namen und Synonyme

(2H-1,3-BENZODIOXOL-5-YL)BORONIC ACIDRefChem:396706672-307-394839-07-33,4-METHYLENEDIOXYPHENYLBORONIC ACIDBenzo[d][1,3]dioxol-5-ylboronic acid3,4-(Methylenedioxy)phenylboronic acid1,3-benzodioxol-5-ylboronic acid3,4-(Methylenedioxy)benzeneboronic acid3,4-Methylenedioxyphenyl boronic acidMFCD010096951,3-Benzodioxole-5-boronic acid

Weitere Namen anzeigen

enedioxy)phenyLTIMTEC-BB SBB003898RARECHEM AH PB 01453,4-Methylenedioxyphenylboroni1,3-Benzodioxole-5-boronic acid 98%

3,4-Methylenedioxybenzeneboronic acidCHEMBL1413134-methylenedioxyphenylboronic acid3,4-methylenedioxyphenyl-boronic acid5-benzo[d][1,3]dioxole boronic acidSY014778M2035Z381540928

Datenbank-Bezeichner

CAS: 94839-07-3
PubChem CID: 2734371
DTXSID: DTXSID10370261
ChEMBL: CHEMBL141313
EC Number: 672-307-3
Nikkaji: J1.478.154D

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 58,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 224 · 224-229 °C(lit.)
Siedepunkt: 347.3 · 347.3±52.0 °C(Predicted)
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 8.48 · 8.48±0.20(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
BRN: 5523347 · 5523347
InChI: InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2
InChIKey: CMHPUBKZZPSUIQ-UHFFFAOYSA-N
SMILES: B(C1=CC=C2OCOC2=C1)(O)O
CAS Datenbank: 94839 · 94839-07-3(CAS DataBase Reference)

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 9 reports by companies from 6 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: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in:• ;Petasis reaction between glyoxylic acid, α-amino phosphonates, and organylboronic acids1• ;Mannich-type multicomponent assembly and 1,3-dipolar cycloaddition for synthesis of tetrahydroisoquinoline fused isoxazolidine scafford2• ;Suzuki-Miyaura cross-coupling of aryl and heteroaryl halides3,4• ;Oxidative Heck reaction for synthesis of functionalized cinnamaldehyde derivatives5• ;Intramolecular Alder-ene and Pictet-Spengler reactions for synthesis of crinine6