2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

HCID 3842922CAS 138500-86-4

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2ccc(CC#N)cc2)OC1(C)C
InChIKey: URWMFRYGXSHPRV-UHFFFAOYSA-N
Summenformel: C14H18BNO2
Durchschnittliche Molmasse: 243,11 g/mol
Monoisotopische Masse: 243,14305922

Namen und Bezeichner

Bevorzugter Name: 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
IUPAC: 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
Englischer Name: 4-(Cyanomethyl)benzeneboronic acid pinacol ester
Summenformel: C14H18BNO2
Molmasse: 243.11

Namen und Synonyme

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrileRefChem:456329677-797-2138500-86-44-(Cyanomethyl)benzeneboronic acid pinacol ester2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile4-(CYANOMETHYL)PHENYLBORONIC ACID PINACOL ESTERMFCD02179459BENZENEACETONITRILE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-4-Cyanomethylphenylboronic acid, pinacol ester(4-(CYANOMETHYL)PHENYL)BORONIC ACID PINACOL ESTER

Weitere Namen anzeigen

4-(Cyanomethyl)phenylboronic acid p4-(Cyanomethyl)phenlyboronic acid pinacol ester(4-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER4-(CyanoMethyl)phenylboronic acid pinacole ester4-(Cyanomethyl)phenylboronic acid pinacol cyclic ester4-(Cyanomethyl)benzeneboronic acid pinacol cyclic ester4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolyl)benzyl cyanide2-[(4-Cyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrileURWMFRYGXSHPRV-UHFFFAOYSA-NSCHEMBL1163929DTXSID20397186AKOS015913843PB10214AS-39948

Datenbank-Bezeichner

CAS: 138500-86-4
PubChem CID: 3842922
DTXSID: DTXSID20397186
EC Number: 677-797-2
Nikkaji: J1.255.217C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 42,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 334

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-72°C
Siedepunkt: 369.3 · 369.3±25.0 °C(Predicted)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
InChI: 1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-11(6-8-12)9-10-16/h5-8H,9H2,1-4H3
InChIKey: URWMFRYGXSHPRV-UHFFFAOYSA-N
SMILES: CC(C(C)(C)O1)(C)OB1C2=CC=C(CC#N)C=C2
CAS Datenbank: 138500 · 138500-86-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.