{3-fluoro-5-[(formyloxy)methyl]phenyl}boronic acid

• ChemBase ID: 298338
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: B(c1cc(cc(c1)F)COC=O)(O)O
• Canonical SMILES: O=COCc1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C8H8BFO4/c10-8-2-6(4-14-5-11)1-7(3-8)9(12)13/h1-3,5,12-13H,4H2
• InChIKey: MDWHSUDQFNLSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-5-[(formyloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-5-[(formyloxy)methyl]phenylboronic acid
• Synonyms: Methyl 3-borono-5-fluorobenzoate; 3-Fluoro-5-(methoxycarbonyl)benzeneboronic acid; 3-氟-5-(甲氧基羰基)苯硼酸

Database IDs

• CAS Number: 871329-62-3
• MDL Number: MFCD07363749
• PubChem SID: 180683869
• PubChem CID: 73995507

CALCULATED PROPERTIES

• Acid pKa: 8.555423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.27132
• LogD (pH = 7.4): 1.2425045
• Log P: 1.2717
• Molar Refractivity: 42.2968 cm^3
• Polarizability: 17.764013 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%