[3-fluoro-5-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 298242
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: B(c1cc(cc(c1)F)CO)(O)O
• Canonical SMILES: OCc1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C7H8BFO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,10-12H,4H2
• InChIKey: BLNFWNSYUVQREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(hydroxymethyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-methoxyphenylboronic acid; 3-Fluoro-5-methoxybenzeneboronic acid; 3-氟-5-甲氧基苯硼酸

Database IDs

• CAS Number: 609807-25-2
• MDL Number: MFCD07363780
• PubChem SID: 180683773
• PubChem CID: 57497253

CALCULATED PROPERTIES

• Acid pKa: 8.555943
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.94362044
• LogD (pH = 7.4): 0.9148383
• Log P: 0.944
• Molar Refractivity: 37.6358 cm^3
• Polarizability: 15.724526 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°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: 98%