[3-(hydroxymethyl)-5-methoxyphenyl]boronic acid

• ChemBase ID: 298298
• Molecular Formular: C8H11BO4
• Molecular Mass: 181.98154
• Monoisotopic Mass: 182.07503923
• SMILES: B(c1cc(cc(c1)OC)CO)(O)O
• Canonical SMILES: OCc1cc(OC)cc(c1)B(O)O
• InChI: InChI=1S/C8H11BO4/c1-13-8-3-6(5-10)2-7(4-8)9(11)12/h2-4,10-12H,5H2,1H3
• InChIKey: BKFKGPIRDFIJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)-5-methoxyphenyl]boronic acid
• IUPAC Traditional name: 3-(hydroxymethyl)-5-methoxyphenylboronic acid
• Synonyms: 3,5-Dimethoxybenzeneboronic acid; 3,5-二甲氧基苯硼酸

Database IDs

• CAS Number: 192182-54-0
• MDL Number: MFCD03095127
• PubChem SID: 180683829
• PubChem CID: 73995465

CALCULATED PROPERTIES

• Acid pKa: 8.62097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5514732
• LogD (pH = 7.4): 0.5265785
• Log P: 0.5518
• Molar Refractivity: 43.8826 cm^3
• Polarizability: 18.525698 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%