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

• ChemBase ID: 98077
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: B(c1cc(c(cc1)F)CO)(O)O
• Canonical SMILES: OCc1cc(ccc1F)B(O)O
• InChI: InChI=1S/C7H8BFO3/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-3,10-12H,4H2
• InChIKey: PWMOQHMTXJYUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(hydroxymethyl)phenylboronic acid
• Synonyms: 4-Fluoro-3-methoxyphenylboronic acid; 4-Fluoro-3-methoxybenzeneboronic acid; [4-Fluoro-3-(hydroxymethyl)phenyl]boronic acid; 4-FLUORO-3-(HYDROXYMETHYL)BENZENEBORONIC ACID; 4-Fluoro-3-(hydroxymethyl)benzeneboronic acid 98%; 4-氟-3-甲氧基苯硼酸

Database IDs

• CAS Number: 854778-31-7; 481681-02-1
• MDL Number: MFCD08235075; MFCD08056358
• PubChem SID: 162084543
• PubChem CID: 21865588

CALCULATED PROPERTIES

• Acid pKa: 8.757748
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.94376147
• LogD (pH = 7.4): 0.9254497
• Log P: 0.944
• Molar Refractivity: 37.6358 cm^3
• Polarizability: 15.723607 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C; 189-191°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: 97%; 98%