(2-Fluoro-6-methoxyphenyl)boronic acid

HCID 3294524CAS 78495-63-3

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Grundinformationen

Standard-SMILES: COc1cccc(F)c1B(O)O
InChIKey: XOVMDVZAWWQSDC-UHFFFAOYSA-N
Summenformel: C7H8BFO3
Durchschnittliche Molmasse: 169,95 g/mol
Monoisotopische Masse: 170,05505274

Namen und Bezeichner

Bevorzugter Name: (2-Fluoro-6-methoxyphenyl)boronic acid
IUPAC: (2-fluoro-6-methoxyphenyl)boronic acid
Englischer Name: 2-Fluoro-6-methoxyphenylboronic acid
Summenformel: C7H8BFO3
Molmasse: 169.95

Namen und Synonyme

(2-fluoro-6-methoxyphenyl)boronic acidRefChem:395858676-844-42-Fluoro-6-methoxyphenylboronic acid78495-63-32-fluoro-6-methoxybenzeneboronic acidMFCD021794836-FLUORO-2-METHOXYPHENYLBORONIC ACIDAGF9KE4GA6B-(2-Fluoro-6-methoxyphenyl)boronic acidBORONIC ACID, B-(2-FLUORO-6-METHOXYPHENYL)-2-Fluoro-6-methoxy-phenylboronic acid

Weitere Namen anzeigen

AKOS BRN-04242-Fluoro-6-methoxyphuoro-6-methoxyphenyL2-Borono-3-fluoroanisoleFluoro-6-Methoxyphenylboronic3-Fluoroanisole-2-boronic acid2-Fluoro-6-Methoxyphenylboroni2-Fluoro-6-methoxyphenylboronicaci

AKOS004119219(2-Fluoro-6-methyloxyphenyl)boronic acidAC-24785HY-59289Boronic acid, (2-fluoro-6-methoxyphenyl)EN300-207214(+/-)-[2-fluoro-6-(methyloxy)phenyl]boronic acidZ1255416081

Datenbank-Bezeichner

CAS: 78495-63-3
PubChem CID: 3294524
DTXSID: DTXSID80391160
UNII: AGF9KE4GA6
EC Number: 676-844-4
Nikkaji: J3.395.560J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 145

Physikochemische Eigenschaften

Schmelzpunkt: 120 · 120-125 °C (lit.)
Siedepunkt: 303.1 · 303.1±52.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 8.35 · 8.35±0.58(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,10-11H,1H3
InChIKey: XOVMDVZAWWQSDC-UHFFFAOYSA-N
SMILES: B(C1=C(OC)C=CC=C1F)(O)O
CAS Datenbank: 78495 · 78495-63-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (22.2%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

Sicherheitsdaten

wgk: 3
hs_code: 2931900090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-Fluoro-6-methoxyphenylboronic Acid is a boronic acid derivative known for its pharmacological activity and utility as intermediates in the synthesis of novel non-boron containing compounds, and potential bacterial mutagens.