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

• ChemBase ID: 32865
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: c1(cc(c(cc1)F)C(=O)OC)B(O)O
• Canonical SMILES: COC(=O)c1cc(ccc1F)B(O)O
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3
• InChIKey: GQBWFAIHGHHNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(methoxycarbonyl)phenylboronic acid
• Synonyms: 4-FLUORO-3-(METHOXYCARBONYL)PHENYLBORONIC ACID; 4-Fluoro-3-methoxycarbonylphenylboronic acid; 4-Fluoro-3-(methoxycarbonyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 874219-35-9
• MDL Number: MFCD06801688
• PubChem SID: 160996172
• PubChem CID: 23005332

CALCULATED PROPERTIES

• Acid pKa: 8.625557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9265766
• LogD (pH = 7.4): 1.901936
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3
• Polarizability: 17.743303 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-255°C

Safety Information

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

Product Information

• Purity: 98%