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

• ChemBase ID: 64994
• Molecular Formular: C16H23BO3
• Molecular Mass: 274.16302
• Monoisotopic Mass: 274.174025
• SMILES: c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1OCC1CC1
• InChI: InChI=1S/C16H23BO3/c1-15(2)16(3,4)20-17(19-15)13-7-5-6-8-14(13)18-11-12-9-10-12/h5-8,12H,9-11H2,1-4H3
• InChIKey: VQJIGAHQIKKQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185836-98-9
• MDL Number: MFCD13152006
• PubChem SID: 162030733
• PubChem CID: 56923641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3576
• LogD (pH = 7.4): 4.3576
• Log P: 4.3576
• Molar Refractivity: 74.1183 cm^3
• Polarizability: 31.317144 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: 95%