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

• ChemBase ID: 92636
• Molecular Formular: C13H18BClO2
• Molecular Mass: 252.54482
• Monoisotopic Mass: 252.1088379
• SMILES: O1B(c2ccc(cc2Cl)C)OC(C1(C)C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BClO2/c1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
• InChIKey: JQGJYYVZYCVUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Chloro-4-methylbenzeneboronic acid, pinacol ester; 2-CHLORO-4-METHYLPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• MDL Number: MFCD06659053
• PubChem SID: 162079334
• PubChem CID: 16414172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8856
• LogD (pH = 7.4): 4.8856
• Log P: 4.8856
• Molar Refractivity: 65.5591 cm^3
• Polarizability: 27.635313 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%