2-[(3-chlorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 290056
• Molecular Formular: C13H18BClO2
• Molecular Mass: 252.54482
• Monoisotopic Mass: 252.1088379
• SMILES: CC1(C)C(C)(C)OB(Cc2cccc(Cl)c2)O1
• Canonical SMILES: Clc1cccc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BClO2/c1-12(2)13(3,4)17-14(16-12)9-10-6-5-7-11(15)8-10/h5-8H,9H2,1-4H3
• InChIKey: HSRXSXFASWKTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Chlorobenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 517920-59-1
• MDL Number: MFCD10698516
• PubChem SID: 180675587
• PubChem CID: 53415384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3741
• LogD (pH = 7.4): 4.3741
• Log P: 4.3741
• Molar Refractivity: 65.5189 cm^3
• Polarizability: 27.717556 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%