[4-(methoxymethoxy)-2-methylphenyl]boronic acid

• ChemBase ID: 289232
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: Cc1cc(OCOC)ccc1B(O)O
• Canonical SMILES: COCOc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C9H13BO4/c1-7-5-8(14-6-13-2)3-4-9(7)10(11)12/h3-5,11-12H,6H2,1-2H3
• InChIKey: CLCGIQQHHJUZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methoxymethoxy)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(methoxymethoxy)-2-methylphenylboronic acid
• Synonyms: (4-(Methoxymethoxy)-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 1260374-05-7
• MDL Number: MFCD11111901
• PubChem SID: 180674763
• PubChem CID: 46739742

CALCULATED PROPERTIES

• Acid pKa: 8.927258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0568385
• LogD (pH = 7.4): 2.044358
• Log P: 2.057
• Molar Refractivity: 47.9609 cm^3
• Polarizability: 20.361095 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%