[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 93731
• Molecular Formular: C7H5BF4O3
• Molecular Mass: 223.9174128
• Monoisotopic Mass: 224.0267873
• SMILES: Fc1c(ccc(c1)B(O)O)OC(F)(F)F
• Canonical SMILES: Fc1cc(ccc1OC(F)(F)F)B(O)O
• InChI: InChI=1S/C7H5BF4O3/c9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12/h1-3,13-14H
• InChIKey: VDEVIIGZNWVCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethoxy)phenylboronic acid
• Synonyms: 3-Fluoro-4-(trifluoromethoxy)benzeneboronic acid; 3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 187804-79-1
• MDL Number: MFCD07368680
• PubChem SID: 162080397
• PubChem CID: 2783193

CALCULATED PROPERTIES

• Acid pKa: 8.656763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.461499
• LogD (pH = 7.4): 3.4385214
• Log P: 3.4618
• Molar Refractivity: 33.8902 cm^3
• Polarizability: 15.517788 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-149°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%