2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 91479
• Molecular Formular: C12H16BBrO2
• Molecular Mass: 282.96924
• Monoisotopic Mass: 282.04267215
• SMILES: O1CC(COB1c1ccccc1CBr)(C)C
• Canonical SMILES: BrCc1ccccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,7-9H2,1-2H3
• InChIKey: KPXRRKYYMYMEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 2-(Bromomethyl)benzeneboronic acid, mono(2,2-dimethylpropyl) ester; 2-(Bromomethyl)benzeneboronic acid, neopentyl glycol ester; 2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane; 2-(Bromomethyl)phenylboronic acid neopentyl glycol ester; 2-(Bromomethyl)phenylboronic acid mono(2,2-dimethylpropyl) ester; 2-(Bromomethyl)benzeneboronic acid neopentyl glycol ester; 2-(溴甲基)苯硼酸新戊二醇酯

Database IDs

• CAS Number: 441011-76-3; 166821-88-1
• MDL Number: MFCD04039022
• PubChem SID: 162078178
• PubChem CID: 2794654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7525
• LogD (pH = 7.4): 4.7525
• Log P: 4.7525
• Molar Refractivity: 64.0742 cm^3
• Polarizability: 26.628525 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 90%; 95%; 98%