2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 99401
• Molecular Formular: C13H17BF2O2
• Molecular Mass: 254.0806864
• Monoisotopic Mass: 254.12896662
• SMILES: B1(c2c(ccc(c2C)F)F)OC(C)(C)C(O1)(C)C
• Canonical SMILES: Fc1ccc(c(c1B1OC(C(O1)(C)C)(C)C)C)F
• InChI: InChI=1S/C13H17BF2O2/c1-8-9(15)6-7-10(16)11(8)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
• InChIKey: UDPBNEWJKRXZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2,5-Difluoro-6-methylbenzeneboronic acid, pinacol ester; 2,5-DIFLUORO-6-METHYLPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1025707-98-5
• MDL Number: MFCD08669571
• PubChem SID: 162085669
• PubChem CID: 16414259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6466
• LogD (pH = 7.4): 4.6466
• Log P: 4.6466
• Molar Refractivity: 61.1871 cm^3
• Polarizability: 25.12747 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%