2-Cyanophenylboronic acid

HCID 2734610CAS 138642-62-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: N#Cc1ccccc1B(O)O
InChIKey: NPLZNDDFVCGRAG-UHFFFAOYSA-N
Summenformel: C7H6BNO2
Durchschnittliche Molmasse: 146,94 g/mol
Monoisotopische Masse: 147,04915883

Namen und Bezeichner

Bevorzugter Name: 2-Cyanophenylboronic acid
IUPAC: (2-cyanophenyl)boronic acid
Englischer Name: 2-Cyanophenylboronic acid
Summenformel: C7H6BNO2
Molmasse: 146.94

Namen und Synonyme

2-Cyanophenylboronic acid138642-62-3DTXSID00370391RefChem:86584DTXCID20321426604-090-8(2-cyanophenyl)boronic Acid2-Cyanobenzeneboronic AcidBoronic acid, B-(2-cyanophenyl)-MFCD01632208(2-cyanophenyl)boronicAcid2-Cyanophenylboronic acid, >=95.0%

Weitere Namen anzeigen

2-CyanophenyLAKOS BRN-0034RARECHEM AH PB 02082-BoronobenzonitrilePerampanel Impurity 162-Cyanophenylboric acid2-Cyanophenylboronicacio-CyanophenylboronicAcid

AC-8796BP-11362HY-34469SY001119EN300-121717Z1171974299Boronic acid, (cyanophenyl)-2-(Dihydroxyboranyl)Benzonitrile

Datenbank-Bezeichner

CAS: 138642-62-3
PubChem CID: 2734610
DTXSID: DTXSID00370391
UNII: 62Y33C8JKZ
EC Number: 604-090-8
Nikkaji: J2.135.499F

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: 175

Physikochemische Eigenschaften

Schmelzpunkt: 240 °C · 240 °C (dec.) (lit.)
Siedepunkt: 376.4 · 376.4±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: Soluble in methanol.
pka: 7.98 · 7.98±0.58(Predicted)
Aggregatzustand: Powder
Farbe: Off-white to cream
InChI: InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H
InChIKey: NPLZNDDFVCGRAG-UHFFFAOYSA-N
SMILES: B(C1=CC=CC=C1C#N)(O)O
CAS Datenbank: 138642 · 138642-62-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (14%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Cyanophenylboronic Acid is used in the synthesis of pyridine inhibitors of TAK1. Also participates in the discovery and synthesis of 1,2,4-triazoles as novel allosteric valosine containing protein (VCP) inhibitors. VCP is found highly abundant in various tumor types allowing for a potential target in cancer therapy.