[2-methoxy-6-(2-methylpropoxy)phenyl]boronic acid

• ChemBase ID: 141352
• Molecular Formular: C11H17BO4
• Molecular Mass: 224.06128
• Monoisotopic Mass: 224.12198942
• SMILES: B(c1c(cccc1OCC(C)C)OC)(O)O
• Canonical SMILES: COc1cccc(c1B(O)O)OCC(C)C
• InChI: InChI=1S/C11H17BO4/c1-8(2)7-16-10-6-4-5-9(15-3)11(10)12(13)14/h4-6,8,13-14H,7H2,1-3H3
• InChIKey: RROWNDUHJNWYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-6-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-6-(2-methylpropoxy)phenylboronic acid
• Synonyms: 2-Isobutoxy-6-methoxyphenylboronic acid; 2-异丁氧基-6-甲氧基苯硼酸

Database IDs

• CAS Number: 1072951-97-3
• MDL Number: MFCD08276827
• PubChem SID: 162235586; 24884563
• PubChem CID: 16218133

CALCULATED PROPERTIES

• Acid pKa: 8.11079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3472428
• LogD (pH = 7.4): 2.271416
• Log P: 2.3483
• Molar Refractivity: 57.2741 cm^3
• Polarizability: 24.099854 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C11H17BO4

DETAILS

Sigma Aldrich - 662003

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle