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

• ChemBase ID: 88098
• Molecular Formular: C12H16BBrO2
• Molecular Mass: 282.96924
• Monoisotopic Mass: 282.04267215
• SMILES: B1(c2cc(ccc2)CBr)OCC(CO1)(C)C
• Canonical SMILES: BrCc1cccc(c1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6H,7-9H2,1-2H3
• InChIKey: YMHOSDXBNPFLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[3-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 3-(Bromomethyl)benzeneboronic acid, neopentyl glycol ester 95%; 3-(Bromomethyl)phenylboronic acid neopentyl glycol ester; 3-(Bromomethyl)benzeneboronic acid neopentyl glycol ester; 3-(溴甲基)苯硼酸新戊二醇酯

Database IDs

• CAS Number: 143805-78-1
• MDL Number: MFCD04973735
• PubChem SID: 162075138
• PubChem CID: 3844961

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: 26.628267 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 86-90°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 95%