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

• ChemBase ID: 77162
• Molecular Formular: C9H9BO3
• Molecular Mass: 175.97696
• Monoisotopic Mass: 176.06447455
• SMILES: B1(c2cc(ccc2)C=O)OCCO1
• Canonical SMILES: O=Cc1cccc(c1)B1OCCO1
• InChI: InChI=1S/C9H9BO3/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-3,6-7H,4-5H2
• InChIKey: JEHPFHFCQSKDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 3-(1,3,2-Dioxaborolan-2-yl)benzaldehyde

Database IDs

• MDL Number: MFCD06796331
• PubChem SID: 162042036
• PubChem CID: 44118744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5933
• LogD (pH = 7.4): 2.5933
• Log P: 2.5933
• Molar Refractivity: 44.1831 cm^3
• Polarizability: 18.526987 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%