2-(2-chloro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 291823
• Molecular Formular: C14H20BClO2
• Molecular Mass: 266.5714
• Monoisotopic Mass: 266.12448796
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)c(C)c1
• Canonical SMILES: Cc1cc(C)c(c(c1)B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C14H20BClO2/c1-9-7-10(2)12(16)11(8-9)15-17-13(3,4)14(5,6)18-15/h7-8H,1-6H3
• InChIKey: CNXXDGCVMFEQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-chloro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2-Chloro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1256781-74-4
• MDL Number: MFCD17215821
• PubChem SID: 180677354
• PubChem CID: 70700646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3528
• LogD (pH = 7.4): 5.3528
• Log P: 5.3528
• Molar Refractivity: 70.6003 cm^3
• Polarizability: 29.396284 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%