(2,3-Difluorophenyl)boronic acid

HCID 2734333CAS 121219-16-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: OB(O)c1cccc(F)c1F
InChIKey: SZYXKFKWFYUOGZ-UHFFFAOYSA-N
Summenformel: C6H5BF2O2
Durchschnittliche Molmasse: 157,91 g/mol
Monoisotopische Masse: 158,0350659

Namen und Bezeichner

Bevorzugter Name: (2,3-Difluorophenyl)boronic acid
IUPAC: (2,3-difluorophenyl)boronic acid
Englischer Name: 2,3-Difluorophenylboronic acid
Summenformel: C6H5BF2O2
Molmasse: 157.91

Namen und Synonyme

2,3-Difluorophenylboronic acid121219-16-7(2,3-difluorophenyl)boronic AcidDTXSID90370224RefChem:442137DTXCID80321260685-121-22,3-Difluorobenzeneboronic AcidMFCD018631702,3-Difluorophenylboronicacid(2,3-Difluorophenyl)BoranediolBoronic acid, (2,3-difluorophenyl)-

Weitere Namen anzeigen

2,3-DiflRARECHEM AH PB 01662,3-DifluorophenylboDifluorophenylboronic aci2,3-difluorobenzorbic acid2,3-FLUOROBENZENE BORONIC ACID2,3-Dilfuorophenylboronic acid2,3-Difluorobenzeneboronicacid98%

difluorophenylboronic acidSCHEMBL43842,3 difluorophenyl boronic acid2,3-difluoro phenylboronic acid2,3-difluoro-phenylboronic acid2,3-difluorophenyl boronic acidSCHEMBL293990462,3-difluoro benzeneboronic acid

Datenbank-Bezeichner

CAS: 121219-16-7
PubChem CID: 2734333
DTXSID: DTXSID90370224
EC Number: 601-759-6、685-121-2
Nikkaji: J720.576G

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 134

Physikochemische Eigenschaften

Schmelzpunkt: 95 °C · 95 °C (dec.) (lit.)
Siedepunkt: 274.8 · 274.8±50.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 7.29 · 7.29±0.58(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to light beige
BRN: 6594341 · 6594341
InChI: InChI=1S/C6H5BF2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey: SZYXKFKWFYUOGZ-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(F)=C1F)(O)O
CAS Datenbank: 121219 · 121219-16-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (77.8%): 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 9 reports by companies from 6 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.