3-(Dimethylamino)benzeneboronic acid

HCID 2762527

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Grundinformationen

CAS: 178752-79-9
Standard-SMILES: CN(C)c1cccc(B(O)O)c1
InChIKey: YZQQHZXHCXAJAV-UHFFFAOYSA-N
Summenformel: C8H12BNO2
Durchschnittliche Molmasse: 165 g/mol
Monoisotopische Masse: 165,09610902

Namen und Bezeichner

Bevorzugter Name: 3-(Dimethylamino)benzeneboronic acid
IUPAC: [3-(dimethylamino)phenyl]boronic acid
Englischer Name: 3-Dimethylaminophenylboronic acid
Summenformel: C8H12BNO2
Molmasse: 165

Namen und Synonyme

3-(Dimethylamino)benzeneboronic acidRefChem:495053628-565-4178752-79-93-(N,N-Dimethylamino)phenylboronic acid3-Dimethylaminophenylboronic acid(3-(dimethylamino)phenyl)boronic acid[3-(dimethylamino)phenyl]boronic acid3-(dimethylamino)phenylboronic acidMFCD01318996Boronic acid, B-[3-(dimethylamino)phenyl]-3-dimethylaminophenyl boronic acid

Weitere Namen anzeigen

AKOS BRN-04503-(N,N-DimethyL3-(Dimethylamino)Phenylboronic3-DIMETHYLAMINOPHENYLBORONIC ACID HCL3-(N,N-Dimethylamino)phenylboronicaciB-[3-(DiMethylaMino)phenyl]boronic Acid3-(Dimethylamino)benzeneboronic acid 96%

3-(dimethylamino) phenylboronic acid3-(dimethylamino)phenyl boronic acidAB08808SY007391[3-(DIMETHYLAMINO)PHENYL]-BORONIC ACIDEN300-316289Boronic acid, [3-(dimethylamino)phenyl]-3-(dimethy

Datenbank-Bezeichner

CAS: 178752-79-9
PubChem CID: 2762527
DTXSID: DTXSID90376286
EC Number: 628-565-4
Nikkaji: J3.152.553E

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 43,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 141

Physikochemische Eigenschaften

Schmelzpunkt: 191 · 191-193°C
Siedepunkt: 344 · 344.0±44.0 °C(Predicted)
Dichte: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 8.54 · 8.54±0.10(Predicted)
Farbe: Pale Green to Pale Grey
InChI: InChI=1S/C8H12BNO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
InChIKey: YZQQHZXHCXAJAV-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(N(C)C)=C1)(O)O
CAS Datenbank: 178752 · 178752-79-9(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 40 reports by companies from 3 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
ridadr: UN 3335
hs_code: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
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 synthesis of different protein effector including:Modulators of survival motor neuron proteinGlucokinase activatorsAryl ethers for use as Bacillus anthracis enoyl-ACP reductase inhibitorsReactant involved in synthesis of: Thiourea-functionalized paracyclophanesLow-background fluorescent imaging agents for nitric oxideReactant to undergo regioselective iodination and bromination