[2-fluoro-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32709
• Molecular Formular: C7H5BF4O2
• Molecular Mass: 207.9180128
• Monoisotopic Mass: 208.03187268
• SMILES: c1(c(c(ccc1)C(F)(F)F)F)B(O)O
• Canonical SMILES: OB(c1cccc(c1F)C(F)(F)F)O
• InChI: InChI=1S/C7H5BF4O2/c9-6-4(7(10,11)12)2-1-3-5(6)8(13)14/h1-3,13-14H
• InChIKey: PKARAEQMGHJHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Fluoro-3-(trifluoromethyl)benzeneboronic acid 97%; 2-Fluoro-3-(trifluoromethyl)phenylboronic acid; 2-Fluoro-3-(trifluoromethyl)benzeneboronic acid; 2-Fluoro-3-(trifluoromethyl)phenylboronic acid; 2-氟-3-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 157834-21-4
• MDL Number: MFCD07784336
• PubChem SID: 24879729; 160996016
• PubChem CID: 16217169

CALCULATED PROPERTIES

• Acid pKa: 8.112446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.661047
• LogD (pH = 7.4): 2.5854921
• Log P: 2.6621
• Molar Refractivity: 36.7936 cm^3
• Polarizability: 14.705564 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.); 56-58°C; 60-62°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%; 97%
• Linear Formula: FC6H3(CF3)B(OH)2

DETAILS

Sigma Aldrich - 558206

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