[4-(trifluoromethyl)pyridin-3-yl]boronic acid hydrate

• ChemBase ID: 99425
• Molecular Formular: C6H7BF3NO3
• Molecular Mass: 208.9308896
• Monoisotopic Mass: 209.04710815
• SMILES: n1cc(c(cc1)C(F)(F)F)B(O)O.O
• Canonical SMILES: OB(c1cnccc1C(F)(F)F)O.O
• InChI: InChI=1S/C6H5BF3NO2.H2O/c8-6(9,10)4-1-2-11-3-5(4)7(12)13;/h1-3,12-13H;1H2
• InChIKey: CKGIYHYJVBVRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)pyridin-3-yl]boronic acid hydrate
• IUPAC Traditional name: 4-(trifluoromethyl)pyridin-3-ylboronic acid hydrate
• Synonyms: 3-Borono-4-(trifluoromethyl)pyridine hydrate; 4-(Trifluoromethyl)pyridine-3-boronic acid hydrate

Database IDs

• CAS Number: 1072952-32-9
• MDL Number: MFCD06657909
• PubChem SID: 162085693
• PubChem CID: 44717661

CALCULATED PROPERTIES

• Acid pKa: 8.030375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2041967
• LogD (pH = 7.4): 1.1196135
• Log P: 1.2107
• Molar Refractivity: 34.4203 cm^3
• Polarizability: 14.020987 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%