[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid

• ChemBase ID: 71209
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: c1(c(cc(c(c1)C(C)C)F)OC)B(O)O
• Canonical SMILES: COc1cc(F)c(cc1B(O)O)C(C)C
• InChI: InChI=1S/C10H14BFO3/c1-6(2)7-4-8(11(13)14)10(15-3)5-9(7)12/h4-6,13-14H,1-3H3
• InChIKey: HMRRCUXJGOSJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-5-isopropyl-2-methoxyphenylboronic acid
• Synonyms: (4-Fluoro-5-isopropyl-2-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 875446-29-0
• PubChem SID: 162036811
• PubChem CID: 53363739

CALCULATED PROPERTIES

• Acid pKa: 8.464211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7201312
• LogD (pH = 7.4): 2.684853
• Log P: 2.7206
• Molar Refractivity: 51.4739 cm^3
• Polarizability: 21.18953 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false