[5-methyl-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 145118
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1cc(ccc1OC(C)C)C)(O)O
• Canonical SMILES: CC(Oc1ccc(cc1B(O)O)C)C
• InChI: InChI=1S/C10H15BO3/c1-7(2)14-10-5-4-8(3)6-9(10)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: PESPTYNENYUZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-isopropoxy-5-methylphenylboronic acid
• Synonyms: 2-Isopropoxy-5-methylphenylboronic acid; 2-ISOPROPOXY-5-METHYLPHENYLBORONIC ACID; 2-异丙氧基-5-甲基苯硼酸

Database IDs

• CAS Number: 480438-71-9
• MDL Number: MFCD04974067
• PubChem SID: 24880251; 162239328
• PubChem CID: 3547422

CALCULATED PROPERTIES

• Acid pKa: 8.430231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6093931
• LogD (pH = 7.4): 2.5713687
• Log P: 2.6099
• Molar Refractivity: 51.2753 cm^3
• Polarizability: 21.497194 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: H3CC6H3[OCH(CH3)2]B(OH)2

DETAILS

Sigma Aldrich - 565660

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