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

• ChemBase ID: 88089
• Molecular Formular: C12H15BO3
• Molecular Mass: 218.0567
• Monoisotopic Mass: 218.11142474
• SMILES: B1(c2c(cccc2)C=O)OCC(CO1)(C)C
• Canonical SMILES: O=Cc1ccccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H15BO3/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-7H,8-9H2,1-2H3
• InChIKey: BJRXNDLMZZAOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde
• IUPAC Traditional name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde
• Synonyms: 2-Boronobenzaldehyde neopentyl glycol ester; 2-Formylphenylboronic acid neopentyl glycol ester; 2-Formylbenzeneboronic acid neopentyl glycol ester; 2-Formylbenzeneboronic acid 2,2-dimethylpropanediol-1,3 cyclic ester; 2-Formylbenzeneboronic acid, neopentyl glycol ester 95%; 2-醛基苯硼酸新戊二醇酯

Database IDs

• CAS Number: 95752-86-6
• MDL Number: MFCD04039025
• PubChem SID: 162075129
• PubChem CID: 4197994

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: 24.051018 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%