(4-Fluoro-2-methylphenyl)boronic acid

HCID 2734665CAS 139911-29-8

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Grundinformationen

Standard-SMILES: Cc1cc(F)ccc1B(O)O
InChIKey: IQMLIVUHMSIOQP-UHFFFAOYSA-N
Summenformel: C7H8BFO2
Durchschnittliche Molmasse: 153,95 g/mol
Monoisotopische Masse: 154,06013812

Namen und Bezeichner

Bevorzugter Name: (4-Fluoro-2-methylphenyl)boronic acid
IUPAC: (4-fluoro-2-methylphenyl)boronic acid
Englischer Name: 4-Fluoro-2-methylphenylboronic acid
Summenformel: C7H8BFO2
Molmasse: 153.95

Namen und Synonyme

139911-29-8(4-fluoro-2-methylphenyl)boronic acidRefChem:402816642-527-44-Fluoro-2-methylphenylboronic acid2-methyl-4-fluorophenylboronic acid4-Fluoro-2-methylbenzeneboronic AcidMFCD02093072(4-fluoro-2-methyl-phenyl)boronic AcidCHEMBL2258044-Fluoro-2-methylbenzenboronic acid4-fluoro-2-methylphenyl boronic acid

Weitere Namen anzeigen

4-Fluoro-2-methylphenylboronic acid,97%AKOS BRN-01024-FLUORO-O-TOLYLBORONIC ACID4-Fluoro-2-Methylphenylboronic4-Fluoro-2-methylphenylboronicaci2-methyl-4-fluorobenzeneboronic acid

BORONIC ACID, (4-FLUORO-2-METHYLPHENYL)-SCHEMBL408067orb2940044SCHEMBL29426963DTXSID80370435IQMLIVUHMSIOQP-UHFFFAOYSA-N2-methyl-4-fluorophenylboronicacid4-fluoro-2-methyphenylboronic acid

Datenbank-Bezeichner

CAS: 139911-29-8
PubChem CID: 2734665
DTXSID: DTXSID80370435
ChEMBL: CHEMBL225804
EC Number: 642-527-4
Nikkaji: J1.649.052K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: 191 · 191-196 °C(lit.)
Siedepunkt: 277.4 · 277.4±50.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly)
pka: 8.75 · 8.75±0.58(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
InChI: InChI=1S/C7H8BFO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey: IQMLIVUHMSIOQP-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C=C1C)(O)O
CAS Datenbank: 139911 · 139911-29-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.