[2-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 32750
• Molecular Formular: C7H9BO3
• Molecular Mass: 151.95556
• Monoisotopic Mass: 152.06447455
• SMILES: c1(c(cccc1)CO)B(O)O
• Canonical SMILES: OCc1ccccc1B(O)O
• InChI: InChI=1S/C7H9BO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9-11H,5H2
• InChIKey: AFHOBSCDNXGFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(hydroxymethyl)phenylboronic acid
• Synonyms: 2-Hydroxymethylphenylboronic acid; 2-(Hydroxymethyl)benzeneboronic acid; 2-(HYDROXYMETHYL)PHENYLBORONIC ACID; 2-(Hydroxymethyl)benzeneboronic acid; 2-羟甲基苯硼酸

Database IDs

• CAS Number: 87199-14-2
• MDL Number: MFCD02258966
• PubChem SID: 160996057
• PubChem CID: 4374262

CALCULATED PROPERTIES

• Acid pKa: 8.626705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.80417746
• LogD (pH = 7.4): 0.7796001
• Log P: 0.8045
• Molar Refractivity: 37.4194 cm^3
• Polarizability: 15.99059 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 97%; 98%