3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

• ChemBase ID: 84854
• Molecular Formular: C14H19BO3
• Molecular Mass: 246.10986
• Monoisotopic Mass: 246.14272487
• SMILES: B1(c2c(cc(cc2)C=O)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO3/c1-10-8-11(9-16)6-7-12(10)15-17-13(2,3)14(4,5)18-15/h6-9H,1-5H3
• InChIKey: JUFVNKBJTLKQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 4-Formyl-2-methylbenzeneboronic acid, pinacol ester

Database IDs

• MDL Number: MFCD08669583
• PubChem SID: 162071970
• PubChem CID: 44119094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0431
• LogD (pH = 7.4): 4.0431
• Log P: 4.0431
• Molar Refractivity: 67.3383 cm^3
• Polarizability: 27.657734 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant