(4-methoxy-2,5-dimethylphenyl)boronic acid

• ChemBase ID: 32606
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: c1(c(cc(c(c1)C)OC)C)B(O)O
• Canonical SMILES: COc1cc(C)c(cc1C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-6-5-9(13-3)7(2)4-8(6)10(11)12/h4-5,11-12H,1-3H3
• InChIKey: IUUWNGBWUJVQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-2,5-dimethylphenyl)boronic acid
• IUPAC Traditional name: 4-methoxy-2,5-dimethylphenylboronic acid
• Synonyms: 2,5-Dimethyl-4-methoxyphenylboronic acid; 4-Borono-2,5-dimethylanisole; 2,5-Dimethyl-4-methoxybenzeneboronic acid 96%; (4-methoxy-2,5-dimethylphenyl)boronic acid

Database IDs

• CAS Number: 246023-54-1
• MDL Number: MFCD06801676
• PubChem SID: 160995913
• PubChem CID: 5233015

CALCULATED PROPERTIES

• Acid pKa: 8.964899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.321352
• LogD (pH = 7.4): 2.3098938
• Log P: 2.3215
• Molar Refractivity: 47.1491 cm^3
• Polarizability: 19.579124 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190°C; 229 - 231°C
• Hydrophobicity(logP): 2.512

Safety Information

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

Product Information

• Purity: 95%; 98%