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

• ChemBase ID: 87264
• Molecular Formular: C13H17BO3
• Molecular Mass: 232.08328
• Monoisotopic Mass: 232.1270748
• SMILES: B1(c2cc(ccc2)C=O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-9H,1-4H3
• InChIKey: IFYMOLFMYIDYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 3-[4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl]benzaldehyde; 3-Formylbenzeneboronic acid, pinacol ester; 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZALDEHYDE

Database IDs

• CAS Number: 380151-86-0
• PubChem SID: 162074375
• PubChem CID: 2760586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5759
• LogD (pH = 7.4): 3.5759
• Log P: 3.5759
• Molar Refractivity: 62.2971 cm^3
• Polarizability: 25.89114 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%