4-(1,3,2-dioxaborinan-2-yl)benzaldehyde

• ChemBase ID: 91484
• Molecular Formular: C10H11BO3
• Molecular Mass: 190.00354
• Monoisotopic Mass: 190.08012461
• SMILES: O1CCCOB1c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)B1OCCCO1
• InChI: InChI=1S/C10H11BO3/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h2-5,8H,1,6-7H2
• InChIKey: AMQBUMNOSGJNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,2-dioxaborinan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,3,2-dioxaborinan-2-yl)benzaldehyde
• Synonyms: 4-Formylbenzeneboronic acid, propane-1,3-diol cyclic ester; 4-(1,3,2-dioxaborinan-2-yl)benzaldehyde

Database IDs

• CAS Number: 4463-41-6; 160068-88-2
• MDL Number: MFCD04039026
• PubChem SID: 162078183
• PubChem CID: 2794711

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: 20.367435 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: 97%; 98%