2-[2-(cyclopropylmethoxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 64995
• Molecular Formular: C17H25BO3
• Molecular Mass: 288.1896
• Monoisotopic Mass: 288.18967506
• SMILES: c1(ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1)C
• Canonical SMILES: Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1
• InChI: InChI=1S/C17H25BO3/c1-12-6-9-15(19-11-13-7-8-13)14(10-12)18-20-16(2,3)17(4,5)21-18/h6,9-10,13H,7-8,11H2,1-5H3
• InChIKey: FDACVYOXAXFBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclopropylmethoxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(cyclopropylmethoxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Cyclopropylmethoxy-5-methylphenylboronic acid pinacol ester

Database IDs

• CAS Number: 1185836-99-0
• MDL Number: MFCD13152008
• PubChem SID: 162030734
• PubChem CID: 56923637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8248
• LogD (pH = 7.4): 4.8248
• Log P: 4.8248
• Molar Refractivity: 79.1595 cm^3
• Polarizability: 33.082184 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%