4-(Trifluoromethyl)phenylboronic acid

HCID 2734389

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Grundinformationen

CAS: 128796-39-4
Standard-SMILES: OB(O)c1ccc(C(F)(F)F)cc1
InChIKey: ALMFIOZYDASRRC-UHFFFAOYSA-N
Summenformel: C7H6BF3O2
Durchschnittliche Molmasse: 189,93 g/mol
Monoisotopische Masse: 190,0412941

Namen und Bezeichner

Bevorzugter Name: 4-(Trifluoromethyl)phenylboronic acid
IUPAC: [4-(trifluoromethyl)phenyl]boronic acid
Englischer Name: 4-Trifluoromethylphenylboronic acid
Summenformel: C7H6BF3O2
Molmasse: 189.93

Namen und Synonyme

128796-39-44-(Trifluoromethyl)phenylboronic acidDTXSID80370278RefChem:97590DTXCID10321314603-301-04-trifluoromethylphenylboronic acid(4-(trifluoromethyl)phenyl)boronic acid[4-(Trifluoromethyl)phenyl]boronic acid4-(Trifluoromethyl)benzeneboronic acidMFCD00151855BORONIC ACID, B-[4-(TRIFLUOROMETHYL)PHENYL]-

Weitere Namen anzeigen

4-Trifluoromethylboronic acidAKOS BRN-004917-DipropionateRARECHEM AH PB 009517-Beta-Estradiol-34-Trifluoromethylphe4-trifluoromethylborate4-Boronobenzotrifluoride

(4-Trifluoromethylphenyl)boronic acidSCHEMBL4179CHEMBL143654alpha,alpha,alpha-Trifluoro-p-tolylboronic acid4-trifluormethylphenylboronic acid4-trifluoromethylbenzeneboronic acid4-(trifluoromethylphenyl)boronic acid(4-trifluoromethyl-phenyl)boronic acid

Datenbank-Bezeichner

CAS: 128796-39-4
PubChem CID: 2734389
DTXSID: DTXSID80370278
ChEMBL: CHEMBL143654
EC Number: 603-301-0
Nikkaji: J654.692G

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 164

Physikochemische Eigenschaften

Schmelzpunkt: 245 · 245-250 °C(lit.)
Siedepunkt: 258.6 · 258.6±50.0 °C(Predicted)
Dichte: 1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 7.82 · 7.82±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White
Wasserlöslichkeit: Soluble in DMSO, not in water
BRN: 3544189 · 3544189
InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H
InChIKey: ALMFIOZYDASRRC-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(F)(F)F)C=C1)(O)O
CAS Datenbank: 128796 · 128796-39-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (80.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (23.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (23.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (19.2%): 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 52 reports by companies from 9 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.