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

• ChemBase ID: 94322
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: B(c1c(cc(cc1)F)C(=O)OC)(O)O
• Canonical SMILES: COC(=O)c1cc(F)ccc1B(O)O
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-4-5(10)2-3-7(6)9(12)13/h2-4,12-13H,1H3
• InChIKey: OYUDJHNYSVXVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-2-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-2-(methoxycarbonyl)phenylboronic acid
• Synonyms: (4-Fluoro-2-(methoxycarbonyl)phenyl)boronic acid; 4-Fluoro-2-(methoxycarbonyl)benzeneboronic acid 95%; Methyl 2-borono-5-fluorobenzoate; 4-Fluoro-2-(methoxycarbonyl)benzeneboronic acid; 4-FLUORO-2-METHOXYCARBONYLPHENYLBORONIC ACID; 4-氟-2-(甲氧基羰基)苯硼酸

Database IDs

• CAS Number: 871329-81-6
• MDL Number: MFCD07363762
• PubChem SID: 162080976
• PubChem CID: 44717309

CALCULATED PROPERTIES

• Acid pKa: 8.244498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9261228
• LogD (pH = 7.4): 1.8691134
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3
• Polarizability: 17.744492 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 86-90°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%; 95+%; 98%