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

• ChemBase ID: 32879
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: c1(c(cc(cc1C)OC)C)B(O)O
• Canonical SMILES: COc1cc(C)c(c(c1)C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5,11-12H,1-3H3
• InChIKey: UOSSBXMFWPYHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-2,6-dimethylphenyl)boronic acid
• IUPAC Traditional name: 4-methoxy-2,6-dimethylphenylboronic acid
• Synonyms: 4-Borono-3,5-dimethylanisole; 2-Borono-5-methoxy-m-xylene; 2,6-Dimethyl-4-methoxybenzeneboronic acid; (4-methoxy-2,6-dimethylphenyl)boronic acid; (2,6-DIMETHYL-4-METHOXYPHENYL)BORONIC ACID; 4-Methoxy-2,6-dimethylphenylboronic acid

Database IDs

• CAS Number: 361543-99-9
• MDL Number: MFCD03452755
• PubChem SID: 160996186
• PubChem CID: 3716303

CALCULATED PROPERTIES

• Acid pKa: 9.019329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3213694
• LogD (pH = 7.4): 2.3112447
• Log P: 2.3215
• Molar Refractivity: 47.1491 cm^3
• Polarizability: 19.579369 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%