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

• ChemBase ID: 291462
• Molecular Formular: C13H17BClFO2
• Molecular Mass: 270.5352832
• Monoisotopic Mass: 270.09941608
• SMILES: CC1(C)C(C)(C)OB(c2cc(C)c(Cl)cc2F)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(C)c(cc1F)Cl
• InChI: InChI=1S/C13H17BClFO2/c1-8-6-9(11(16)7-10(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
• InChIKey: PVVMYHNXKOBQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1126320-27-1
• MDL Number: MFCD11855985
• PubChem SID: 180676993
• PubChem CID: 46739404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0251
• LogD (pH = 7.4): 5.0251
• Log P: 5.0251
• Molar Refractivity: 65.7755 cm^3
• Polarizability: 27.32288 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%