2-(Trifluoromethyl)benzeneboronic acid

HCID 2734387

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Grundinformationen

CAS: 1423-27-4
Standard-SMILES: OB(O)c1ccccc1C(F)(F)F
InChIKey: JNSBEPKGFVENFS-UHFFFAOYSA-N
Summenformel: C7H6BF3O2
Durchschnittliche Molmasse: 189,93 g/mol
Monoisotopische Masse: 190,04129449

Namen und Bezeichner

Bevorzugter Name: 2-(Trifluoromethyl)benzeneboronic acid
IUPAC: [2-(trifluoromethyl)phenyl]boronic acid
Englischer Name: 2-Trifluoromethylphenylboronic acid
Summenformel: C7H6BF3O2
Molmasse: 189.93

Namen und Synonyme

2-Trifluoromethylphenylboronic acid2-(Trifluoromethyl)benzeneboronic acidRefChem:462545640-203-71423-27-42-(Trifluoromethyl)phenylboronic acid(2-Trifluoromethyl)phenylboronic acid[2-(trifluoromethyl)phenyl]boronic Acid(2-(trifluoromethyl)phenyl)boronic acidMFCD00236059Boronic acid, B-[2-(trifluoromethyl)phenyl]-[2-(Trifluoromethyl)Phenyl]Boranediol

Weitere Namen anzeigen

AKOS BRN-0242RARECHEM AH PB 00942-(Trifluoromethyl)p2-Boronobenzotrifluoride0-Trufluoromethylboronic Acid2-benzotrifluorideboronic acid2-Trifluoromethylboronic acidTrifluoroMethyl)phenylboronic ac

2-trifluoromethyl phenylboronic acido-trifluoromethylphenylboronic acidBoronic acid, [2-(trifluoromethyl)phenyl]-SCHEMBL4288alpha,alpha,alpha-Trifluoro-o-tolueneboronic AcidCHEMBL349181SCHEMBL29410834BDBM26136

Datenbank-Bezeichner

CAS: 1423-27-4
PubChem CID: 2734387
DTXSID: DTXSID60370276
ChEMBL: CHEMBL349181
EC Number: 640-203-7
Nikkaji: J1.040.313H

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: 172

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-114 °C (lit.)
Siedepunkt: 274.5 · 274.5±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: slightly sol. in Methanol
Aggregatzustand: powder to crystal
pka: 8.11 · 8.11±0.58(Predicted)
Farbe: White to Almost white
BRN: 2974465 · 2974465
InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
InChIKey: JNSBEPKGFVENFS-UHFFFAOYSA-N
SMILES: B(C1=CC=CC=C1C(F)(F)F)(O)O
CAS Datenbank: 1423 · 1423-27-4(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.