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

• ChemBase ID: 32743
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: c1(c(ccc(c1)CO)F)B(O)O
• Canonical SMILES: OCc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H8BFO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10-12H,4H2
• InChIKey: CMJGYVJNQJJJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-5-(hydroxymethyl)phenylboronic acid
• Synonyms: 2-Fluoro-5-hydroxymethylphenylboronic acid; 2-Fluoro-5-(hydroxymethyl)phenylboronic acid; 2-Fluoro-5-(hydroxymethyl)benzeneboronic acid; 3-Borono-4-fluorobenzyl alcohol; 2-Fluoro-5-(hydroxymethyl)benzeneboronic acid; 2-氟-5-(羟甲基)苯硼酸

Database IDs

• CAS Number: 1072952-25-0
• MDL Number: MFCD06656276
• PubChem SID: 160996050
• PubChem CID: 44717544

CALCULATED PROPERTIES

• Acid pKa: 8.160723
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.94305766
• LogD (pH = 7.4): 0.874849
• Log P: 0.944
• Molar Refractivity: 37.6358 cm^3
• Polarizability: 15.726319 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C; 70-72°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%