[2,5-bis(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 93214
• Molecular Formular: C8H5BF6O2
• Molecular Mass: 257.9255192
• Monoisotopic Mass: 258.02867912
• SMILES: B(c1c(ccc(c1)C(F)(F)F)C(F)(F)F)(O)O
• Canonical SMILES: OB(c1cc(ccc1C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-5(8(13,14)15)6(3-4)9(16)17/h1-3,16-17H
• InChIKey: CVZMLRIREADJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,5-bis(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)phenylboronic acid
• Synonyms: 2,5-Bis(trifluoromethyl)benzeneboronic acid

Database IDs

• CAS Number: 196083-18-8
• MDL Number: MFCD04038223
• PubChem SID: 162079899
• PubChem CID: 2779084

CALCULATED PROPERTIES

• Acid pKa: 8.303493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4047215
• LogD (pH = 7.4): 3.3545487
• Log P: 3.4054
• Molar Refractivity: 42.5509 cm^3
• Polarizability: 16.472113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%