[2-(trifluoromethyl)pyridin-4-yl]boronic acid

• ChemBase ID: 98540
• Molecular Formular: C6H5BF3NO2
• Molecular Mass: 190.9156096
• Monoisotopic Mass: 191.03654347
• SMILES: OB(c1ccnc(c1)C(F)(F)F)O
• Canonical SMILES: OB(c1ccnc(c1)C(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)5-3-4(7(12)13)1-2-11-5/h1-3,12-13H
• InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 2-(trifluoromethyl)pyridin-4-ylboronic acid
• Synonyms: 4-Borono-2-(trifluoromethyl)pyridine; 2-(Trifluoromethyl)pyridine-4-boronic acid 96%; 2-(trifluoromethyl)pyridin-4-ylboronic acid

Database IDs

• CAS Number: 1093407-58-9
• MDL Number: MFCD11616522
• PubChem SID: 162084951
• PubChem CID: 45158880

CALCULATED PROPERTIES

• Polarizability: 14.0242195 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.457929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6093242
• LogD (pH = 7.4): 1.5735548
• Log P: 1.6098
• Molar Refractivity: 34.0483 cm^3

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%