[2-fluoro-4-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 32737
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: c1(c(cc(cc1)C(=O)OC)F)B(O)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
• InChIKey: BKWRLCIYMAYFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-4-(methoxycarbonyl)phenylboronic acid
• Synonyms: 2-Fluoro-4-methoxycarbonylphenylboronic acid; 2-Fluoro-4-(methoxycarbonyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 603122-84-5
• MDL Number: MFCD08436034
• PubChem SID: 160996044
• PubChem CID: 24824345

CALCULATED PROPERTIES

• Polarizability: 17.745392 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.9759364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9254587
• LogD (pH = 7.4): 1.825061
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

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