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

• ChemBase ID: 291052
• Molecular Formular: C17H25BO3
• Molecular Mass: 288.1896
• Monoisotopic Mass: 288.18967506
• SMILES: CC1(C)C(C)(C)OB(c2cc(C)cc(OCC3CC3)c2)O1
• Canonical SMILES: Cc1cc(OCC2CC2)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BO3/c1-12-8-14(10-15(9-12)19-11-13-6-7-13)18-20-16(2,3)17(4,5)21-18/h8-10,13H,6-7,11H2,1-5H3
• InChIKey: WTNWSYMMRFNVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218789-80-0
• PubChem SID: 180676583
• PubChem CID: 46739699

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: 33.08094 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%