[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 97282
• Molecular Formular: C8H8BF3O4
• Molecular Mass: 235.9529296
• Monoisotopic Mass: 236.0467738
• SMILES: O(c1c(ccc(c1)OC(F)(F)F)B(O)O)C
• Canonical SMILES: COc1cc(ccc1B(O)O)OC(F)(F)F
• InChI: InChI=1S/C8H8BF3O4/c1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
• InChIKey: AJCQJELUJDPGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethoxy)phenylboronic acid
• Synonyms: (2-Methoxy-4-(trifluoromethoxy)phenyl)boronic acid; 2-Methoxy-4-(trifluoromethoxy)benzeneboronic acid; 2-METHOXY-4-(TRIFLUOROMETHOXY)-PHENYLBORONIC ACID

Database IDs

• CAS Number: 355836-10-1
• MDL Number: MFCD04037221
• PubChem SID: 162083893
• PubChem CID: 22490042

CALCULATED PROPERTIES

• Acid pKa: 8.472261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0691397
• LogD (pH = 7.4): 3.0344837
• Log P: 3.0696
• Molar Refractivity: 40.137 cm^3
• Polarizability: 18.146301 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%