[3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 9269
• Molecular Formular: C7H6BF3O2
• Molecular Mass: 189.9275496
• Monoisotopic Mass: 190.04129449
• SMILES: B(c1cc(C(F)(F)F)ccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H
• InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-(Trifluoromethyl)phenylboronic acid; a,a,a-Trifluoro-m-tolueneboronic acid; 3-(Trifluoromethyl)benzeneboronic acid; 3-(Trifluoromethyl)phenylboronic acid; [3-(trifluoromethyl)phenyl]boranediol; 3-Trifluoromethylphenylboronic acid; 3-(Trifluoromethyl)phenylboronic acid; 3-(Trifluoromethyl)benzeneboronic acid; 3-Boronobenzotrifluoride; 3-(Trifluoromethyl)benzeneboronic acid 98%; 3-三氟甲基苯基硼酸; 3-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 1423-26-3
• EC Number: 000-000-0
• MDL Number: MFCD00151854
• Beilstein Number: 6084746
• PubChem SID: 160972576; 24867063
• PubChem CID: 2734388

CALCULATED PROPERTIES

• Acid pKa: 8.664526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5223043
• LogD (pH = 7.4): 2.4997232
• Log P: 2.5226
• Molar Refractivity: 36.5772 cm^3
• Polarizability: 14.783776 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C; 162 - 163°C; 162-164°C; 162-166°C; 163-166 °C(lit.); 163-167 °C
• Hydrophobicity(logP): 2.478

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (TLC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: CF3C6H4B(OH)2

DETAILS

Sigma Aldrich - 432032

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Suzuki-Miyaura cross-coupling reactions1
• Aerobic oxidative cross-coupling2
• Microwave-assisted Petasis reactions3
• Rhodium-catalyzed addition reactions4,5
• Syntehsis of biologically active molecules6

Sigma Aldrich - 91864

Other Notes
Contains varying amounts of anhydride
Application
Reactant involved in:
• Suzuki-Miyaura cross-coupling reactions1
• Aerobic oxidative cross-coupling2
• Microwave-assisted Petasis reactions3
• Rhodium-catalyzed addition reactions4,5
• Syntehsis of biologically active molecules6