(2-chloro-6-fluoro-3-hydroxyphenyl)boronic acid

• ChemBase ID: 32666
• Molecular Formular: C6H5BClFO3
• Molecular Mass: 190.3645032
• Monoisotopic Mass: 190.00043032
• SMILES: c1(c(c(ccc1F)O)Cl)B(O)O
• Canonical SMILES: OB(c1c(F)ccc(c1Cl)O)O
• InChI: InChI=1S/C6H5BClFO3/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2,10-12H
• InChIKey: MMQMWHTYNPPUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluoro-3-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-6-fluoro-3-hydroxyphenylboronic acid
• Synonyms: 2-Chloro-6-fluoro-3-hydroxybenzeneboronic acid; 2-Chloro-3-hydroxy-6-fluorophenylboronic acid; 2-Chloro-6-fluoro-3-hydroxyphenylboronic acid

Database IDs

• CAS Number: 957121-07-2
• MDL Number: MFCD09800886
• PubChem SID: 160995973
• PubChem CID: 44558147

CALCULATED PROPERTIES

• Acid pKa: 7.1615467
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0035403
• LogD (pH = 7.4): 1.5237565
• Log P: 2.0129
• Molar Refractivity: 37.6056 cm^3
• Polarizability: 15.901483 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%