[3-(methoxymethyl)phenyl]boronic acid

• ChemBase ID: 10583
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: c1(cccc(c1)B(O)O)COC
• Canonical SMILES: COCc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H11BO3/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5,10-11H,6H2,1H3
• InChIKey: XOSGESMDNPVZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(methoxymethyl)phenylboronic acid
• Synonyms: 3-Methoxymethylbenzeneboronic acid; 3-(Methoxymethyl)phenylboronic acid; 3-METHOXYMETHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 142273-84-5
• MDL Number: MFCD03412069
• PubChem SID: 160973890
• PubChem CID: 3825855

CALCULATED PROPERTIES

• Acid pKa: 8.722846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3825415
• LogD (pH = 7.4): 1.3627326
• Log P: 1.3828
• Molar Refractivity: 42.1706 cm^3
• Polarizability: 17.901136 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
• TSCA Listed: false

Product Information

• Purity: 98%