CAS 957034-45-6 2-Methyl-4-(trifluoromethyl)benzeneboronic acid (HCID 44558152)

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Grundinformationen

CAS: 957034-45-6
Standard-SMILES: Cc1cc(C(F)(F)F)ccc1B(O)O
InChIKey: USEHFBIGOATLIA-UHFFFAOYSA-N
Summenformel: C8H8BF3O2
Durchschnittliche Molmasse: 203,96 g/mol
Monoisotopische Masse: 204,05694456

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-4-(trifluoromethyl)benzeneboronic acid
IUPAC: [2-methyl-4-(trifluoromethyl)phenyl]boronic acid
Englischer Name: 2-Methyl-4-(trifluoromethyl)phenylboronic acid
Summenformel: C8H8BF3O2
Molmasse: 203.95

Namen und Synonyme

2-Methyl-4-(trifluoromethyl)benzeneboronic acidRefChem:475562801-225-42-Methyl-4-(trifluoromethyl)phenylboronic acid957034-45-6[2-methyl-4-(trifluoromethyl)phenyl]boronic acid2-METHYL-4-TRIFLUOROMETHYLPHENYLBORONIC ACIDMFCD08689550Boronic acid, B-[2-methyl-4-(trifluoromethyl)phenyl]-2-Methyl-4-(trifluoromethyl)phenylboronicacid(2-methyl-4-(trifluoromethyl)phenyl)boronic acidSCHEMBL581357

Weitere Namen anzeigen

2-methylthiazole-31-carboxylic acid4-(trifluoromethyl)-2-methylphenylboronic acid

SCHEMBL29952604DTXSID20659372SBB071219AKOS015842346AB48274PS-9471SY026531DB-010474

Datenbank-Bezeichner

CAS: 957034-45-6
PubChem CID: 44558152
DTXSID: DTXSID20659372
EC Number: 801-225-4

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: 196

Physikochemische Eigenschaften

Siedepunkt: 271.9 · 271.9±50.0 °C(Predicted)
Dichte: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 7.9 · 7.90±0.58(Predicted)
InChI: InChI=1S/C8H8BF3O2/c1-5-4-6(8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
InChIKey: USEHFBIGOATLIA-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(F)(F)F)C=C1C)(O)O

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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.