[2-methoxy-6-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 142807
• Molecular Formular: C10H15BO4
• Molecular Mass: 210.0347
• Monoisotopic Mass: 210.10633936
• SMILES: B(c1c(cccc1OC(C)C)OC)(O)O
• Canonical SMILES: COc1cccc(c1B(O)O)OC(C)C
• InChI: InChI=1S/C10H15BO4/c1-7(2)15-9-6-4-5-8(14-3)10(9)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: ZAKDYROLNHVOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-6-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-isopropoxy-6-methoxyphenylboronic acid
• Synonyms: 2-Isopropoxy-6-methoxyphenylboronic acid; 2-ISOPROPOXY-6-METHOXYPHENYLBORONIC ACID; 2-异丙氧基-6-甲氧基苯硼酸

Database IDs

• CAS Number: 870778-88-4
• MDL Number: MFCD07369736
• PubChem SID: 24883796; 162237033
• PubChem CID: 16217894

CALCULATED PROPERTIES

• Acid pKa: 8.108245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8889368
• LogD (pH = 7.4): 1.8127016
• Log P: 1.89
• Molar Refractivity: 52.6973 cm^3
• Polarizability: 22.261662 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15BO4

DETAILS

Sigma Aldrich - 650978

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle