3-Cyanophenylboronic acid

HCID 2734325CAS 150255-96-2

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Grundinformationen

Standard-SMILES: N#Cc1cccc(B(O)O)c1
InChIKey: XDBHWPLGGBLUHH-UHFFFAOYSA-N
Summenformel: C7H6BNO2
Durchschnittliche Molmasse: 146,94 g/mol
Monoisotopische Masse: 147,04915883

Namen und Bezeichner

Bevorzugter Name: 3-Cyanophenylboronic acid
IUPAC: (3-cyanophenyl)boronic acid
Englischer Name: 3-Cyanophenylboronic acid
Summenformel: C7H6BNO2
Molmasse: 146.94

Namen und Synonyme

3-Cyanophenylboronic acid150255-96-2(3-cyanophenyl)boronic AcidDTXSID60370216RefChem:500649DTXCID50321252604-729-03-Cyanobenzeneboronic AcidMFCD01318967Boronic acid, B-(3-cyanophenyl)-3-cyano phenylboronic acid3-Boronobenzonitrile

Weitere Namen anzeigen

1-p-Tolylpyrazole-4-boronic acid2-Methyl-3-nitrophenylboronic acid, pinacol ester4,4,5,5-Tetramethyl-2-(4-methyl-3-nitrophenyl)-1,3,2-dioxaborolane2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneAKOS BRN-0075CAS:150255-96-2RARECHEM AH PB 02073-CyanophenylboronicHydroxydip-tolylborane

3-Cyanophenylboronicacid3-cyanophenyl boronic acidBORONIC ACID, (3-CYANOPHENYL)-3-(dihydroxyboranyl)benzonitrilePhenylboronic Acid, 4m-cyanophenyl boronic acid3-cyano-phenylboronic acid3-cyanophenyl-boronic acid

Datenbank-Bezeichner

CAS: 150255-96-2
PubChem CID: 2734325
DTXSID: DTXSID60370216
ChEMBL: CHEMBL485740
EC Number: 604-729-0
Nikkaji: J1.183.918E

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: 298 °C · 298 °C (dec.) (lit.)
Siedepunkt: 347.4 · 347.4±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: 7.17 · 7.17±0.10(Predicted)
Aggregatzustand: solid
Farbe: White to Light yellow
BRN: 6136720 · 6136720
InChI: InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
InChIKey: XDBHWPLGGBLUHH-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(C#N)=C1)(O)O
CAS Datenbank: 150255 · 150255-96-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 7.4% (4 of 54) of reports.

Warning

H302 (20.4%): 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 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 27-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33068

Hazard Classes and CategoriesAcute Tox. 4 (20.4%)

Sicherheitsdaten

wgk: 3
ridadr: UN3439
hs_code: 29163990
risk_code: 36/37/38-34-36-41-37/38-22
hazard_code: Xi,C,Xn
hazard_note: Harmful/Irritant
safety_code: 26-37/39-45-36/37/39-22-39-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Cyanophenylboronic acid can be used:As an intermediate in the synthesis of piperidine-based MCH R1 antagonists.As a substrate in the Suzuki coupling reactions to prepare 4-aryl-1,8-naphthyridin-2(1H)-ones.As an intermediate in the synthesis of biaryl-basedphenylalanineamino acid analogs, which are used as kainate receptors ligands.To prepare phenylimidazole-basedIr(III) complexes for phosphorescent blue OLED applications.