{3-fluoro-4-[(formyloxy)methyl]phenyl}boronic acid

• ChemBase ID: 298175
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: B(c1ccc(c(c1)F)COC=O)(O)O
• Canonical SMILES: O=COCc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C8H8BFO4/c10-8-3-7(9(12)13)2-1-6(8)4-14-5-11/h1-3,5,12-13H,4H2
• InChIKey: MPASTCUMMPSHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-4-[(formyloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-4-[(formyloxy)methyl]phenylboronic acid
• Synonyms: Methyl 4-borono-2-fluorobenzoate; 3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid; 3-氟-4-(甲氧基羰基)苯硼酸

Database IDs

• CAS Number: 505083-04-5
• MDL Number: MFCD04115665
• PubChem SID: 180683706
• PubChem CID: 73995373

CALCULATED PROPERTIES

• Acid pKa: 8.579075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2713401
• LogD (pH = 7.4): 1.2440039
• Log P: 1.2717
• Molar Refractivity: 42.2968 cm^3
• Polarizability: 17.76379 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184°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: 97%