3-(1,3,2-dioxaborinan-2-yl)benzaldehyde

• ChemBase ID: 810334
• Molecular Formular: C10H11BO3
• Molecular Mass: 190.00354
• Monoisotopic Mass: 190.08012461
• SMILES: c1(cc(ccc1)B1OCCCO1)C=O
• Canonical SMILES: O=Cc1cccc(c1)B1OCCCO1
• InChI: InChI=1S/C10H11BO3/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1,3-4,7-8H,2,5-6H2
• InChIKey: ITKLWDANWTZCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,2-dioxaborinan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(1,3,2-dioxaborinan-2-yl)benzaldehyde
• Synonyms: 3-(1,3,2-DIOXABORINAN-2-YL)BENZALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6454
• LogD (pH = 7.4): 2.6454
• Log P: 2.6454
• Molar Refractivity: 49.0485 cm^3
• Polarizability: 20.366638 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%