(2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid

HCID 2776178CAS 164014-95-3

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Grundinformationen

Standard-SMILES: OB(O)c1ccc2c(c1)OCCO2
InChIKey: SQDUGGGBJXULJR-UHFFFAOYSA-N
Summenformel: C8H9BO4
Durchschnittliche Molmasse: 179,97 g/mol
Monoisotopische Masse: 180,0593889

Namen und Bezeichner

Bevorzugter Name: (2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid
IUPAC: 2,3-dihydro-1,4-benzodioxin-6-ylboronic acid
Englischer Name: 1,4-Benzodioxane-6-boronic acid
Summenformel: C8H9BO4
Molmasse: 179.97

Namen und Synonyme

(2,3-dihydro-1,4-benzodioxin-6-yl)boronic acidRefChem:394491625-755-91,4-Benzodioxane-6-boronic acid164014-95-32,3-dihydro-1,4-benzodioxin-6-ylboronic acid(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)boronic acidMFCD01009696Boronic acid, B-(2,3-dihydro-1,4-benzodioxin-6-yl)-BORONIC ACID, (2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-1,4-Benzodioxan-6-boronic acid3,4-(ethylenedioxy)benzeneboronic acid

Weitere Namen anzeigen

2,3-Dihydro-1,4-benzodiox4-Bromo-2,28-diaminopyridine1,4-Benzodioxane-6-boronicaci3,4-(Ethylenedioxy)phenylboronic6-(1,4-Benzodioxanyl)boronic acidBenzo-1,4-dioxane-6-boronic acid,(1,4-BENZODIOXAN-6-YL)BORONIC ACIDBenzo[d][1,3]dioxane-6-boronic acid

1,4-Benzodioxane-6-boronicacid2,3-dihydro-1,4-(benzodioxin-6-yl)boronic acidSCHEMBL121851orb2940004DTXSID00379869SQDUGGGBJXULJR-UHFFFAOYSA-N3,4-ethylenedioxyphenylboronic acidALBB-012243

Datenbank-Bezeichner

CAS: 164014-95-3
PubChem CID: 2776178
DTXSID: DTXSID00379869
EC Number: 625-755-9
Nikkaji: J1.915.077A

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 58,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 187 °C · 187 °C
Siedepunkt: 361 · 361.0±52.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder
pka: 8.52 · 8.52±0.20(Predicted)
Farbe: white to off-white
BRN: 7478648 · 7478648
InChI: InChI=1S/C8H9BO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5,10-11H,3-4H2
InChIKey: SQDUGGGBJXULJR-UHFFFAOYSA-N
SMILES: B(C1=CC=C2OCCOC2=C1)(O)O
CAS Datenbank: 164014 · 164014-95-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in:Addition reactions with 1,8-naphthyridine N-oxidesIodocyclization and palladium-catalyzed coupling reactions for synthesis of pyranoquinolinesSuzuki coupling reactions for synthesis of combretastatin analogsSuzuki-Miyaura coupling reactions for synthesis of aryl-substituted oxabenzindoles and methanobenzindolesPalladium-catalyzed oxyarylation of Heck reaction intermediatesC-H functionalization of quinones