4-Cyanophenylboronic acid

HCID 2734326

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Grundinformationen

CAS: 126747-14-6
Standard-SMILES: N#Cc1ccc(B(O)O)cc1
InChIKey: CEBAHYWORUOILU-UHFFFAOYSA-N
Summenformel: C7H6BNO2
Durchschnittliche Molmasse: 146,94 g/mol
Monoisotopische Masse: 147,04915883

Namen und Bezeichner

Bevorzugter Name: 4-Cyanophenylboronic acid
IUPAC: (4-cyanophenyl)boronic acid
Englischer Name: 4-Cyanophenylboronic acid
Summenformel: C7H6BNO2
Molmasse: 146.94

Namen und Synonyme

4-Cyanophenylboronic acid126747-14-6DTXSID20370217RefChem:522254DTXCID10321253671-676-8(4-cyanophenyl)boronic Acid4-Cyanobenzeneboronic Acidp-cyanophenylboronic acidMFCD01318968BORONIC ACID, B-(4-CYANOPHENYL)-4-cyanophenyl-boronic acid

Weitere Namen anzeigen

4-CyanophenylboronicSWF-108AKOS BRN-0076CAS:126747-14-6CHEMBRDG-BB 3200965RARECHEM AH PB 02094-Boronobenzonitrile4-cyanobboronic acid4-Cyanophenylboric acid4-Cyanophenylboronicaci

para-cyanophenylboronic acid4-cyanobenzene boronic acidSCHEMBL6016(4-cyanophenyl) boronic acidB-(4-cyanophenyl)-boronic acidAKOS0041160724-cyanophenyl boronic acid4-cyano-phenyl-boronic acid

Datenbank-Bezeichner

CAS: 126747-14-6
PubChem CID: 2734326
DTXSID: DTXSID20370217
ChEMBL: CHEMBL500339
EC Number: 671-676-8
Nikkaji: J1.102.036D

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 64,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 350 °C · >350 °C (lit.)
Siedepunkt: 355.9 · 355.9±44.0 °C(Predicted)
Dichte: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol (Slightly)
pka: 7.38 · 7.38±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to yellow
BRN: 6593772 · 6593772
InChI: InChI=1S/C7H6BNO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H
InChIKey: CEBAHYWORUOILU-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C#N)C=C1)(O)O
CAS Datenbank: 126747 · 126747-14-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 6.7% (1 of 15) of reports.

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN3439
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Cyanophenylboronic Acid is a reactant used in the synthesis of (AMG-8718), an inhibitor of β-site amyloid precursor protein cleaving enzyme (BACE1).