(4-Cyano-2-methyl-phenyl)boronic acid

HCID 16218401CAS 313546-18-8

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Grundinformationen

Standard-SMILES: Cc1cc(C#N)ccc1B(O)O
InChIKey: RGCVYEOTYJCNOS-UHFFFAOYSA-N
Summenformel: C8H8BNO2
Durchschnittliche Molmasse: 160,97 g/mol
Monoisotopische Masse: 161,0648089

Namen und Bezeichner

Bevorzugter Name: (4-Cyano-2-methyl-phenyl)boronic acid
IUPAC: (4-cyano-2-methylphenyl)boronic acid
Englischer Name: 2-METHYL-4-CYANOPHENYLBORONIC ACID
Summenformel: C8H8BNO2
Molmasse: 160.97

Namen und Synonyme

(4-Cyano-2-methyl-phenyl)boronic acidRefChem:402714815-609-4313546-18-8(4-Cyano-2-methylphenyl)boronic acid2-Methyl-4-cyanophenylboronic acid4-CYANO-2-METHYLPHENYLBORONIC ACIDMFCD09750473Boronic acid, (4-cyano-2-methylphenyl)-dimethylazelate(4-Cyano-2-methylphenyl)boronicacid(4-Cyano-2-methylphenyl)boron

Weitere Namen anzeigen

B-(4-Cyano-2-methylphenyl)boronic acid2-Methyl-4-cyanophenylboronic acid >=95%Boronic acid, B-(4-cyano-2-methylphenyl)-2-Methyl-4-cyanophenylboronic acid(contains varying amounts of Anhydride)

SCHEMBL1277292SCHEMBL29954967DTXSID10584927RGCVYEOTYJCNOS-UHFFFAOYSA-NAKOS015842345AB51409AS-55569SY029512

Datenbank-Bezeichner

CAS: 313546-18-8
PubChem CID: 16218401
DTXSID: DTXSID10584927
EC Number: 815-609-4

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 64,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 198

Physikochemische Eigenschaften

Schmelzpunkt: 287 · 287-305 °C
Siedepunkt: 376.1 · 376.1±52.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 7.46 · 7.46±0.58(Predicted)
InChI: 1S/C8H8BNO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,11-12H,1H3
InChIKey: RGCVYEOTYJCNOS-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1B(O)O)C#N

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen

VerwendenReactant involved in:Reactions with (cyanomethylphenyl)boronic acidSynthesis of oligo-boronic acid receptors with improved structural and electronic propertiesSyntesis of aminoalkoxybiphenylnitriles for use as histamine-3 receptor ligands