(2,3-difluoro-6-methoxyphenyl)boronic acid

• ChemBase ID: 32588
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: c1(c(c(ccc1OC)F)F)B(O)O
• Canonical SMILES: COc1ccc(c(c1B(O)O)F)F
• InChI: InChI=1S/C7H7BF2O3/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3,11-12H,1H3
• InChIKey: IWTBPDRQHIEPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluoro-6-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,3-difluoro-6-methoxyphenylboronic acid
• Synonyms: 2,3-Difluoro-6-methoxyphenylboronic acid; 2,3-Difluoro-6-methoxybenzeneboronic acid

Database IDs

• CAS Number: 957061-21-1
• MDL Number: MFCD03095116
• PubChem SID: 160995895
• PubChem CID: 4372786

CALCULATED PROPERTIES

• Acid pKa: 7.745566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.663653
• LogD (pH = 7.4): 1.5048358
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.602902 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%