[3-fluoro-5-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 94420
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: B(c1cc(cc(c1)C(=O)OC)F)(O)O
• Canonical SMILES: COC(=O)c1cc(cc(c1)F)B(O)O
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
• InChIKey: VKHJVASTGLPBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-(methoxycarbonyl)benzeneboronic acid 95%; (3-FLUORO-5-METHOXYCARBONYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 871329-62-3
• MDL Number: MFCD07363749
• PubChem SID: 162081074
• PubChem CID: 44717206

CALCULATED PROPERTIES

• Acid pKa: 8.409638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9263685
• LogD (pH = 7.4): 1.8865833
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3
• Polarizability: 17.742813 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%