[2,6-bis(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 93780
• Molecular Formular: C8H5BF6O2
• Molecular Mass: 257.9255192
• Monoisotopic Mass: 258.02867912
• SMILES: B(c1c(cccc1C(F)(F)F)C(F)(F)F)(O)O
• Canonical SMILES: OB(c1c(cccc1C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16)17/h1-3,16-17H
• InChIKey: WAMPGNNEOZGBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,6-bis(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)phenylboronic acid
• Synonyms: 2,6-Bis(trifluoromethyl)benzeneboronic acid; 2,6-Bis(trifluoromethyl)phenylboronic acid; 2,6-Bis(trifluoromethyl)benzeneboronic acid; 2,6-双(三氟甲基)苯硼酸

Database IDs

• CAS Number: 681812-07-7
• EC Number: 000-000-0
• MDL Number: MFCD04039321
• PubChem SID: 162080446
• PubChem CID: 2783239

CALCULATED PROPERTIES

• Acid pKa: 8.044505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4041688
• LogD (pH = 7.4): 3.3170538
• Log P: 3.4054
• Molar Refractivity: 42.5509 cm^3
• Polarizability: 16.473078 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 150°C; ca 150°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%