4-Methoxy-3-(trifluoromethyl)benzeneboronic acid

HCID 17750052

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Grundinformationen

CAS: 149507-36-8
Standard-SMILES: COc1ccc(B(O)O)cc1C(F)(F)F
InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N
Summenformel: C8H8BF3O3
Durchschnittliche Molmasse: 219,96 g/mol
Monoisotopische Masse: 220,0518588

Namen und Bezeichner

Bevorzugter Name: 4-Methoxy-3-(trifluoromethyl)benzeneboronic acid
IUPAC: [4-methoxy-3-(trifluoromethyl)phenyl]boronic acid
Englischer Name: 3-TRIFLUOROMETHYL-4-METHOXY-PHENYLBORONIC ACID
Summenformel: C8H8BF3O3
Molmasse: 219.95

Namen und Synonyme

4-Methoxy-3-(trifluoromethyl)benzeneboronic acidRefChem:524593801-971-0149507-36-8(4-Methoxy-3-(trifluoromethyl)phenyl)boronic acid4-METHOXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID4-Methoxy-3-trifluoromethylphenylboronic acid[4-methoxy-3-(trifluoromethyl)phenyl]boronic acid(4-METHOXY-3-TRIFLUOROMETHYLPHENYL)BORONIC ACIDMFCD07363790SCHEMBL22828AB30776

Weitere Namen anzeigen

4-Methoxy-3-(trifL(4-Methoxy-3-(trifluoromethyl)phenyl)boronicaci4-Methoxy-3-(trifluoromethyl)benzeneboronicacid98%4-Methoxy-3-(trifluoromethyl)benzeneboronic acid 98%

Boronic acid, B-[4-methoxy-3-(trifluoromethyl)phenyl]-3-Trifluoromethyl-4-methoxy-phenylboronic acid[4-METHOXY-3-(TRIFLUOROMETHYL)PHENYL]-BORONIC ACID4-Methoxy-3-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)2-Methoxy-3-(trifluoromethyl)-phenylboronicacidBoronic acid, [4-methoxy-3-(trifluoromethyl)phenyl]-(4-Methoxy-3- trifluorome(4-Methoxy-3-(trifluoromethyl)phenyl)boronicacid

Datenbank-Bezeichner

CAS: 149507-36-8
PubChem CID: 17750052
DTXSID: DTXSID50590204
EC Number: 801-971-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Schmelzpunkt: 198 · 198-202
Siedepunkt: 321.6 · 321.6±52.0 °C(Predicted)
Dichte: 1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 7.93 · 7.93±0.10(Predicted)
Aggregatzustand: crystal to powder
Farbe: White to Almost white
InChI: 1S/C8H8BF3O3/c1-15-7-3-2-5(9(13)14)4-6(7)8(10,11)12/h2-4,13-14H,1H3
InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C(F)(F)F)B(O)O

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 (75%): 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 4 reports by companies from 4 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.