[2-(methoxymethyl)phenyl]boronic acid

• ChemBase ID: 10582
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: c1ccc(c(c1)B(O)O)COC
• Canonical SMILES: COCc1ccccc1B(O)O
• InChI: InChI=1S/C8H11BO3/c1-12-6-7-4-2-3-5-8(7)9(10)11/h2-5,10-11H,6H2,1H3
• InChIKey: JHPPAFXQJZJGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(methoxymethyl)phenylboronic acid
• Synonyms: 2-(Methoxymethyl)benzeneboronic acid; 2-Methoxymethylbenzeneboronic acid; 2-(Methoxymethyl)benzeneboronic acid; 2-METHOXYMETHYLPHENYLBORONIC ACID; 2-(Methoxymethyl)phenylboronic acid; 2-(甲氧基甲基)苯硼酸

Database IDs

• CAS Number: 126617-98-9
• MDL Number: MFCD03412110
• PubChem SID: 160973889
• PubChem CID: 3759408

CALCULATED PROPERTIES

• Acid pKa: 8.626006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3824769
• LogD (pH = 7.4): 1.357861
• Log P: 1.3828
• Molar Refractivity: 42.1706 cm^3
• Polarizability: 17.90157 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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%