[5-(trifluoromethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 99505
• Molecular Formular: C6H5BF3NO2
• Molecular Mass: 190.9156096
• Monoisotopic Mass: 191.03654347
• SMILES: n1cc(cc(c1)B(O)O)C(F)(F)F
• Canonical SMILES: OB(c1cncc(c1)C(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-5(7(12)13)3-11-2-4/h1-3,12-13H
• InChIKey: SFBQNNGMEKUJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: 3-Borono-5-(trifluoromethyl)pyridine; 5-(Trifluoromethyl)pyridine-3-boronic acid; 5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1084953-47-8; 947533-51-9
• MDL Number: MFCD09952041
• PubChem SID: 162085770
• PubChem CID: 45158900

CALCULATED PROPERTIES

• Acid pKa: 8.288941
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2090331
• LogD (pH = 7.4): 1.1582009
• Log P: 1.2107
• Molar Refractivity: 34.4203 cm^3
• Polarizability: 14.020728 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-262.6°C

Safety Information

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

Product Information

• Purity: 98%