(3-formyl-2-methoxy-5-methylphenyl)boronic acid

• ChemBase ID: 151681
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1cc(cc(c1OC)C=O)C)(O)O
• Canonical SMILES: O=Cc1cc(C)cc(c1OC)B(O)O
• InChI: InChI=1S/C9H11BO4/c1-6-3-7(5-11)9(14-2)8(4-6)10(12)13/h3-5,12-13H,1-2H3
• InChIKey: WDUHXJSEZPXEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-2-methoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-formyl-2-methoxy-5-methylphenylboronic acid
• Synonyms: 3-Formyl-2-methoxy-5-methylphenylboronic acid; 3-甲酰基-2-甲氧基-5-甲基苯基硼酸

Database IDs

• CAS Number: 480424-55-3
• MDL Number: MFCD08276750
• PubChem SID: 162245831; 24880362
• PubChem CID: 16217236

CALCULATED PROPERTIES

• Acid pKa: 8.3344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.529168
• LogD (pH = 7.4): 1.4822567
• Log P: 1.5298
• Molar Refractivity: 48.6919 cm^3
• Polarizability: 19.73213 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-122 °C

Safety Information

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

Product Information

• Linear Formula: C6H2CHO(CH3)(OCH3)B(OH)2

DETAILS

Sigma Aldrich - 567337

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