2-(4-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 77157
• Molecular Formular: C11H14BClO2
• Molecular Mass: 224.49166
• Monoisotopic Mass: 224.07753777
• SMILES: B1(c2ccc(cc2)Cl)OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H14BClO2/c1-11(2)7-14-12(15-8-11)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
• InChIKey: OHPJVGZKIQIBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(4-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)chlorobenzene

Database IDs

• CAS Number: 373384-13-5; 585524-80-7
• MDL Number: MFCD06796328
• PubChem SID: 162042031
• PubChem CID: 16050224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5958
• LogD (pH = 7.4): 4.5958
• Log P: 4.5958
• Molar Refractivity: 56.0286 cm^3
• Polarizability: 24.026121 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%