[2-Chloro-4-(trifluoromethyl)phenyl]boronic acid

HCID 2783251CAS 254993-59-4

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Grundinformationen

Standard-SMILES: OB(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: JKSUCAFAUNSPLO-UHFFFAOYSA-N
Summenformel: C7H5BClF3O2
Durchschnittliche Molmasse: 224,37 g/mol
Monoisotopische Masse: 224,0023217

Namen und Bezeichner

Bevorzugter Name: [2-Chloro-4-(trifluoromethyl)phenyl]boronic acid
IUPAC: [2-chloro-4-(trifluoromethyl)phenyl]boronic acid
Englischer Name: 2-Chloro-4-trifluoromethylphenylboronic acid
Summenformel: C7H5BClF3O2
Molmasse: 224.37

Namen und Synonyme

[2-chloro-4-(trifluoromethyl)phenyl]boronic Acid(2-chloro-4-(trifluoromethyl)phenyl)boronic acidRefChem:395600672-943-1254993-59-42-Chloro-4-(trifluoromethyl)phenylboronic acid2-Chloro-4-trifluoromethylphenylboronic acid2-Chloro-4-(trifluoromethyl)benzeneboronic acidC7H5BClF3O2MFCD02684337DTXSID60382536AKOS004119244

Weitere Namen anzeigen

AKOS BRN-05744-Borono-3-chlorobenzotrifluoride4-chloro-2-(difluoromethoxy)benzoic acid2Chloro4TrifluoromethoxyphenylboronoicAcid2-Chloro-4-(trifluoromethyl) benzeneboronic2-chloro-4-(trifluoromethyl)phenyl]boronicaci

SY0146352-Chloro-4-(trifluoromethyl)phenylboronicacidBoronic acid, [2-chloro-4-(trifluoromethyl)phenyl]-AM20050332SCHEMBL8376962-Chloro-4-(trifluoromethyl)ph2-Cholro-4-flurophenylboronic acidSBB096690

Datenbank-Bezeichner

CAS: 254993-59-4
PubChem CID: 2783251
DTXSID: DTXSID60382536
EC Number: 672-943-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-112°C
Siedepunkt: 281.5 · 281.5±50.0 °C(Predicted)
Dichte: 1.49 · 1.49±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 7.52 · 7.52±0.58(Predicted)
Farbe: white
BRN: 9263388 · 9263388
CAS Datenbank: 254993 · 254993-59-4(CAS DataBase Reference)

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 21 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.