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

• ChemBase ID: 151678
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1cc(cc(c1OC(C)C)C=O)C)(O)O
• Canonical SMILES: O=Cc1cc(C)cc(c1OC(C)C)B(O)O
• InChI: InChI=1S/C11H15BO4/c1-7(2)16-11-9(6-13)4-8(3)5-10(11)12(14)15/h4-7,14-15H,1-3H3
• InChIKey: GJCSGBGUVKZHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-formyl-5-methyl-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-formyl-2-isopropoxy-5-methylphenylboronic acid
• Synonyms: 3-Formyl-2-isopropoxy-5-methylphenylboronic acid; 3-甲酰基-2-异丙氧基-5-甲苯基硼酸

Database IDs

• CAS Number: 480424-52-0
• MDL Number: MFCD08276748
• PubChem SID: 162245828; 24880360
• PubChem CID: 16217234

CALCULATED PROPERTIES

• Acid pKa: 8.328429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2847593
• LogD (pH = 7.4): 2.2372334
• Log P: 2.2854
• Molar Refractivity: 57.8593 cm^3
• Polarizability: 23.403065 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: C6H2COHOCH(CH3)2CH3B(OH)2

DETAILS

Sigma Aldrich - 567302

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