bis(propan-2-yl) (bromomethyl)boronate

• ChemBase ID: 91476
• Molecular Formular: C7H16BBrO2
• Molecular Mass: 222.91574
• Monoisotopic Mass: 222.04267215
• SMILES: B(OC(C)C)(CBr)OC(C)C
• Canonical SMILES: BrCB(OC(C)C)OC(C)C
• InChI: InChI=1S/C7H16BBrO2/c1-6(2)10-8(5-9)11-7(3)4/h6-7H,5H2,1-4H3
• InChIKey: FNHYYZNZIWONBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (bromomethyl)boronate
• IUPAC Traditional name: diisopropyl bromomethylboronate
• Synonyms: Diisopropyl(bromomethyl)boronate

Database IDs

• CAS Number: 13729-49-5
• MDL Number: MFCD01631222
• PubChem SID: 162078175
• PubChem CID: 2762526

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.0859
• Log P: 4.0859
• Molar Refractivity: 45.4484 cm^3
• Polarizability: 19.706121 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0859

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold