4-(Carbamoylamino)benzeneboronic acid, pinacol ester

HCID 16727440

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Grundinformationen

CAS: 877134-77-5
Standard-SMILES: CC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C
InChIKey: BVWCMMVUJQHJJE-UHFFFAOYSA-N
Summenformel: C13H19BN2O3
Durchschnittliche Molmasse: 262,11 g/mol
Monoisotopische Masse: 262,1488726

Namen und Bezeichner

Bevorzugter Name: 4-(Carbamoylamino)benzeneboronic acid, pinacol ester
IUPAC: [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Englischer Name: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
Summenformel: C13H19BN2O3
Molmasse: 262.11

Namen und Synonyme

4-(Carbamoylamino)benzeneboronic acid, pinacol esterRefChem:515480685-566-2877134-77-51-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea4-(Ureido)phenylboronic acid, pinacol ester4-Ureidophenylboronic Acid Pinacol Ester[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]UREAMFCD06795683N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Weitere Namen anzeigen

4-(Carbamoylamino)benzeneboronic acid4-Ureidobenzeneboronic acid pinacol ester, 98%4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenylurea4-(Carbamoylamino)benzeneboronicacid,pinacolester98%4-(Carbamoylamino)benzeneboronic acid, pinacol ester 98%4-(N-AMINOCARBONYL)AMINOPHENYLBORONIC ACID, PINACOL ESTER

SCHEMBL251814DTXSID70587398BVWCMMVUJQHJJE-UHFFFAOYSA-NSTR09939AC7052AKOS015999901AB29247NCGC00662909-01

Datenbank-Bezeichner

CAS: 877134-77-5
PubChem CID: 16727440
DTXSID: DTXSID70587398
EC Number: 685-566-2
Nikkaji: J3.190.575C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 73,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 19
Formalladung: 0
Komplexität: 336

Physikochemische Eigenschaften

Schmelzpunkt: 124 · 124-128℃
Siedepunkt: 379.7 · 379.7±25.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.49 · 14.49±0.50(Predicted)
Aggregatzustand: solid
Farbe: Gray

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.