1-Naphthaleneboronic acid

HCID 254532CAS 13922-41-3

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Grundinformationen

Standard-SMILES: OB(O)c1cccc2ccccc12
InChIKey: HUMMCEUVDBVXTQ-UHFFFAOYSA-N
Summenformel: C10H9BO2
Durchschnittliche Molmasse: 171,99 g/mol
Monoisotopische Masse: 172,06955993

Namen und Bezeichner

Bevorzugter Name: 1-Naphthaleneboronic acid
IUPAC: naphthalen-1-ylboronic acid
Englischer Name: 1-Naphthylboronic acid
Summenformel: C10H9BO2
Molmasse: 171.99

Namen und Synonyme

1-Naphthaleneboronic acid1-Naphthylboronic acidRefChem:434759604-119-413922-41-3naphthalen-1-ylboronic acidNaphthalene-1-boronic acid(naphthalen-1-yl)boronic acidMFCD00019722Boronic acid, B-1-naphthalenyl-B-1-Naphthalenyl-boronic Acid1-Naphthaleneboronicacid

Weitere Namen anzeigen

1-Naphthaleneboronic Acid (contains varying amounts of Anhydride)NSC 78936AKOS BRN-0020Naphthylboronic aciRARECHEM AH PB 01251-Naphthylboronic ac

1-naphthyl boronic acid1-naphthalene boronicacid1-naphthalene boronic acid1-BorononaphthaleneNaphthylboronic acidnaphthalene-1-boronicnaphthalene-1-yl-boronic acidCHEMBL415532

Datenbank-Bezeichner

CAS: 13922-41-3
PubChem CID: 254532
DTXSID: DTXSID80930396
ChEMBL: CHEMBL415532
EC Number: 604-119-4
Nikkaji: J418.614A

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 172

Experimentelle und physikochemische Eigenschaften

Exact Mass172.0695597

Molecular Weight171.99

Monoisotopic Mass172.0695597

Compound Is CanonicalizedYes

Physikochemische Eigenschaften

Schmelzpunkt: 208 · 208-214 °C(lit.)
Siedepunkt: 381.9 · 381.9±25.0 °C(Predicted)
Dichte: 1.21 · 1.21±0.1 g/cm3(Predicted)
Brechungsindex: 20 D · n20D 1.64 (Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in DMSO, Methanol
Aggregatzustand: Powder
pka: 8.53 · 8.53±0.30(Predicted)
Farbe: Off-white to pink beige
Wasserlöslichkeit: 2.5 g/100 · 2.5 g/100 mL
BRN: 2937504 · 2937504
InChI: InChI=1S/C10H9BO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12-13H
InChIKey: HUMMCEUVDBVXTQ-UHFFFAOYSA-N
SMILES: C1=C2C(C=CC=C2)=CC=C1B(O)O
CAS Datenbank: 13922 · 13922-41-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (96.1%): 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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (96.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Naphthaleneboronic acid is a useful synthetic intermediate. It is a reagent used to synthesize potassium aryltrifluoroborates which is a convenient precursor of arylboron difluoride lewis acids. It is also useful in the synthesis of polyaromatic hydrocarbons utilizing the Suzuki reaction.