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

• ChemBase ID: 99403
• Molecular Formular: C13H17BF2O2
• Molecular Mass: 254.0806864
• Monoisotopic Mass: 254.12896662
• SMILES: Fc1c(ccc(c1C)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(c(c1C)F)F
• InChI: InChI=1S/C13H17BF2O2/c1-8-9(6-7-10(15)11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
• InChIKey: ZFGTVDVAMFQJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1025707-97-4
• MDL Number: MFCD08669570
• PubChem SID: 162085671
• PubChem CID: 16414258

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: 25.122427 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%