[2-fluoro-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 289241
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: CC(Oc1ccc(B(O)O)c(F)c1)C
• Canonical SMILES: CC(Oc1ccc(c(c1)F)B(O)O)C
• InChI: InChI=1S/C9H12BFO3/c1-6(2)14-7-3-4-8(10(12)13)9(11)5-7/h3-6,12-13H,1-2H3
• InChIKey: UFYDUWGUTFJYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-4-isopropoxyphenylboronic acid
• Synonyms: (2-Fluoro-4-isopropoxyphenyl)boronic acid

Database IDs

• CAS Number: 586389-90-4
• PubChem SID: 180674772
• PubChem CID: 57345815

CALCULATED PROPERTIES

• Acid pKa: 8.314057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2815378
• LogD (pH = 7.4): 2.232501
• Log P: 2.2822
• Molar Refractivity: 46.4505 cm^3
• Polarizability: 19.434256 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%