(4-fluoro-2-methoxy-5-methylphenyl)boronic acid

• ChemBase ID: 291257
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: Cc1c(F)cc(OC)c(B(O)O)c1
• Canonical SMILES: COc1cc(F)c(cc1B(O)O)C
• InChI: InChI=1S/C8H10BFO3/c1-5-3-6(9(11)12)8(13-2)4-7(5)10/h3-4,11-12H,1-2H3
• InChIKey: OGBDEWYWLMIDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-2-methoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-2-methoxy-5-methylphenylboronic acid
• Synonyms: (4-Fluoro-2-methoxy-5-methylphenyl)boronic acid

Database IDs

• CAS Number: 1207428-92-9
• MDL Number: MFCD18383901
• PubChem SID: 180676788
• PubChem CID: 54758895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9933397
• LogD (pH = 7.4): 1.958669
• Log P: 1.9938
• Molar Refractivity: 42.3243 cm^3
• Polarizability: 17.535728 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.47207

PROPERTIES

Product Information

• Purity: 95+%