4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde

• ChemBase ID: 91485
• Molecular Formular: C12H15BO3
• Molecular Mass: 218.0567
• Monoisotopic Mass: 218.11142474
• SMILES: O1CC(COB1c1ccc(cc1)C=O)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H15BO3/c1-12(2)8-15-13(16-9-12)11-5-3-10(7-14)4-6-11/h3-7H,8-9H2,1-2H3
• InChIKey: JUHDMCQVJGHKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde
• Synonyms: 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde; 4-Formylbenzeneboronic acid 2,2-dimethyl propanediol-1,3 cyclic ester; 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde

Database IDs

• CAS Number: 128376-65-8
• MDL Number: MFCD06796332
• PubChem SID: 162078184
• PubChem CID: 4197234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7533
• LogD (pH = 7.4): 3.7533
• Log P: 3.7533
• Molar Refractivity: 57.8078 cm^3
• Polarizability: 24.049755 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: 95+%; 98%