2-[2-(bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 75481
• Molecular Formular: C13H17BBrClO2
• Molecular Mass: 331.44088
• Monoisotopic Mass: 330.01934986
• SMILES: O1B(c2ccc(cc2CBr)Cl)OC(C1(C)C)(C)C
• Canonical SMILES: BrCc1cc(Cl)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BBrClO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(16)7-9(11)8-15/h5-7H,8H2,1-4H3
• InChIKey: SKRIXHSLRIIJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2-(Bromomethyl)-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[2-(Bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(Bromomethyl)-4-chlorobenzeneboronic acid, pinacol ester 95%

Database IDs

• CAS Number: 957034-64-9
• MDL Number: MFCD09475815
• PubChem SID: 162040399
• PubChem CID: 44118563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0931
• LogD (pH = 7.4): 5.0931
• Log P: 5.0931
• Molar Refractivity: 73.3683 cm^3
• Polarizability: 30.396538 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%