2-(3,5-dichloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 291059
• Molecular Formular: C13H17BCl2O2
• Molecular Mass: 286.98988
• Monoisotopic Mass: 286.06986554
• SMILES: CC1(C)C(C)(C)OB(c2cc(Cl)c(C)c(Cl)c2)O1
• Canonical SMILES: Cc1c(Cl)cc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BCl2O2/c1-8-10(15)6-9(7-11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
• InChIKey: SZTBWTOKHBQRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3,5-dichloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3,5-Dichloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 942069-73-0
• PubChem SID: 180676590
• PubChem CID: 53217164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4036
• LogD (pH = 7.4): 5.4036
• Log P: 5.4036
• Molar Refractivity: 70.3639 cm^3
• Polarizability: 29.509455 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%