(2-methoxy-4,6-dimethylphenyl)boronic acid

• ChemBase ID: 294608
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: Cc1c(B(O)O)c(OC)cc(C)c1
• Canonical SMILES: COc1cc(C)cc(c1B(O)O)C
• InChI: InChI=1S/C9H13BO3/c1-6-4-7(2)9(10(11)12)8(5-6)13-3/h4-5,11-12H,1-3H3
• InChIKey: UFFAFBPZFGAMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-4,6-dimethylphenyl)boronic acid
• IUPAC Traditional name: 2-methoxy-4,6-dimethylphenylboronic acid
• Synonyms: (2-Methoxy-4,6-dimethylphenyl)boronic acid; 2,4-DIMETHYL-6-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 355836-08-7
• MDL Number: MFCD04037222
• PubChem SID: 180680139
• PubChem CID: 21931520

CALCULATED PROPERTIES

• Acid pKa: 8.597179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3211548
• LogD (pH = 7.4): 2.2948992
• Log P: 2.3215
• Molar Refractivity: 47.1491 cm^3
• Polarizability: 19.58104 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%