3-Fluoro-4-(methylcarbamoyl)benzeneboronic acid

HCID 44717467

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Grundinformationen

CAS: 849833-86-9
Standard-SMILES: CNC(=O)c1ccc(B(O)O)cc1F
InChIKey: IVSXSBGNMOZTJR-UHFFFAOYSA-N
Summenformel: C8H9BFNO3
Durchschnittliche Molmasse: 196,97 g/mol
Monoisotopische Masse: 197,0659515

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-4-(methylcarbamoyl)benzeneboronic acid
IUPAC: [3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid
Englischer Name: 3-FLUORO-4-(METHYLCARBAMOYL)BENZENEBORONIC ACID
Summenformel: C8H9BFNO3
Molmasse: 196.97

Namen und Synonyme

3-FLUORO-4-(METHYLCARBAMOYL)BENZENEBORONIC ACIDRefChem:501722691-000-5849833-86-9(3-Fluoro-4-(methylcarbamoyl)phenyl)boronic acid3-Fluoro-4-(methylcarbamoyl)phenylboronic acidN-Methyl 4-borono-2-fluorobenzamide[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acidMFCD08436026N-methyl-4-bor(3-Fluoro-4-(methylcarbamoyl)phenyl)boronicacid3-Fluoro-4-(methylaminocarbonyl)phenylboronic acid

Weitere Namen anzeigen

4-Borono-2-fluoro-N-methylbenzamide3-Fluoro-4-formamidophenylboronic acid3-Fluoro-4-(methylcarbamoyl)benzeneboronic3-Fluoro-4-methylamide-phenylboronic acid,3-Fluoro-4-(methylcarbamoyl)benzeneboronicacid98%3-Fluoro-4-(methylcarbamoyl)benzeneboronic acid 98%(3-Fluoro-4-(methylcarbamoyl)phenyl)boronic acid - [F89469]

SCHEMBL245377DTXSID40660187IVSXSBGNMOZTJR-UHFFFAOYSA-NSBB092086AKOS006222703PS-9491SY056733DB-058138

Datenbank-Bezeichner

CAS: 849833-86-9
PubChem CID: 44717467
DTXSID: DTXSID40660187
EC Number: 691-000-5

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-175
Dichte: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 7.24 · 7.24±0.18(Predicted)
Aggregatzustand: solid
Farbe: white
CAS Datenbank: 849833 · 849833-86-9

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 5 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.