(3-formyl-4-methylphenyl)boronic acid

• ChemBase ID: 32810
• Molecular Formular: C8H9BO3
• Molecular Mass: 163.96626
• Monoisotopic Mass: 164.06447455
• SMILES: c1(cc(c(cc1)C)C=O)B(O)O
• Canonical SMILES: O=Cc1cc(ccc1C)B(O)O
• InChI: InChI=1S/C8H9BO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-5,11-12H,1H3
• InChIKey: UHPDMPNTUUASKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-4-methylphenyl)boronic acid
• IUPAC Traditional name: 3-formyl-4-methylphenylboronic acid
• Synonyms: 3-Formyl-4-methylphenylboronic acid

Database IDs

• MDL Number: MFCD08274476
• PubChem SID: 160996117
• PubChem CID: 46736810

CALCULATED PROPERTIES

• Acid pKa: 8.750845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7822577
• LogD (pH = 7.4): 1.7636588
• Log P: 1.7825
• Molar Refractivity: 42.2287 cm^3
• Polarizability: 17.194271 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false