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

• ChemBase ID: 67524
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: c1(c(ccc(c1)C(=O)OC)F)B(O)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
• InChIKey: MSASJWBQVSRTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: 2-Fluoro-5-methoxycarbonylphenylboronic acid; (2-Fluoro-5-(methoxycarbonyl)phenyl)boronic acid; 2-FLUORO-5-(METHOXYCARBONYL)PHENYLBORONIC ACID; Methyl 3-borono-4-fluorobenzoate; 2-Fluoro-5-(methoxycarbonyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 850568-04-6
• MDL Number: MFCD06659868
• PubChem SID: 162033259
• PubChem CID: 23005366

CALCULATED PROPERTIES

• Acid pKa: 8.0253725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9256135
• LogD (pH = 7.4): 1.8349605
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3
• Polarizability: 17.743866 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%