[2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 9268
• Molecular Formular: C7H6BF3O2
• Molecular Mass: 189.9275496
• Monoisotopic Mass: 190.04129449
• SMILES: c1(c(cccc1)C(F)(F)F)B(O)O
• Canonical SMILES: OB(c1ccccc1C(F)(F)F)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Boronobenzotrifluoride; 2-(Trifluoromethyl)benzeneboronic acid 98%; 2-(Trifluoromethyl)phenylboronic acid; 2-(Trifluoromethyl)phenylboronic acid; 2-(Trifluoromethyl)phenylboronic acid; 2-(Trifluoromethyl)benzeneboronic acid; (2-Trifluoromethyl)phenylboronic acid; 2-TrifluoroMethylphenylboronic acid; [2-(trifluoromethyl)phenyl]boronic acid; 2-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 1423-27-4; 128796-39-4
• EC Number: 000-000-0
• MDL Number: MFCD00236059
• Beilstein Number: 2974465
• PubChem SID: 160972575; 24868165
• PubChem CID: 2734387

CALCULATED PROPERTIES

• Acid pKa: 8.394199
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5220492
• LogD (pH = 7.4): 2.4808915
• Log P: 2.5226
• Molar Refractivity: 36.5772 cm^3
• Polarizability: 14.784807 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 108-110°C; 111-114 °C(lit.); 113 - 114°C
• Hydrophobicity(logP): 2.478

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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: ≥95.0%; 95%; 97%; 98%
• Linear Formula: CF3C6H4B(OH)2

DETAILS

Sigma Aldrich - 445193

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle