(2-fluoro-3-hydroxyphenyl)boronic acid

• ChemBase ID: 291251
• Molecular Formular: C6H6BFO3
• Molecular Mass: 155.9194432
• Monoisotopic Mass: 156.03940267
• SMILES: Oc1c(F)c(B(O)O)ccc1
• Canonical SMILES: OB(c1cccc(c1F)O)O
• InChI: InChI=1S/C6H6BFO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9-11H
• InChIKey: FUYFURLPSFAOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-3-hydroxyphenylboronic acid
• Synonyms: (2-Fluoro-3-hydroxyphenyl)boronic acid; 2-FLUORO-3-HYDROXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 855230-60-3
• MDL Number: MFCD06797222
• PubChem SID: 180676782
• PubChem CID: 17750950

CALCULATED PROPERTIES

• Acid pKa: 7.7139645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4922619
• LogD (pH = 7.4): 1.31302
• Log P: 1.4949
• Molar Refractivity: 32.8008 cm^3
• Polarizability: 13.900722 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%