(2,5-difluoro-4-methoxyphenyl)boronic acid

• ChemBase ID: 12405
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: c1(c(cc(c(c1)B(O)O)F)OC)F
• Canonical SMILES: COc1cc(F)c(cc1F)B(O)O
• InChI: InChI=1S/C7H7BF2O3/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3,11-12H,1H3
• InChIKey: BRMUXDWCSVTVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-difluoro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,5-difluoro-4-methoxyphenylboronic acid
• Synonyms: 2,5-Difluoro-4-methoxyphenylboronic acid; 2,5-Difluoro-4-methoxybenzeneboronic acid; (2,5-Difluoro-4-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 897958-93-9
• MDL Number: MFCD04038754
• PubChem SID: 160975712
• PubChem CID: 3696551

CALCULATED PROPERTIES

• Acid pKa: 8.164732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6651663
• LogD (pH = 7.4): 1.597536
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.603589 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%