2-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 64988
• Molecular Formular: C17H25BO4
• Molecular Mass: 304.189
• Monoisotopic Mass: 304.18458968
• SMILES: c1ccc(c(c1OC)B1OC(C(O1)(C)C)(C)C)OCC1CC1
• Canonical SMILES: COc1cccc(c1B1OC(C(O1)(C)C)(C)C)OCC1CC1
• InChI: InChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)15-13(19-5)7-6-8-14(15)20-11-12-9-10-12/h6-8,12H,9-11H2,1-5H3
• InChIKey: VAQINLXZPDYEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Cyclopropylmethoxy-6-methoxyphenylboronic acid pinacol ester

Database IDs

• CAS Number: 1204580-89-1
• MDL Number: MFCD13152001
• PubChem SID: 162030727
• PubChem CID: 56923633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1049
• LogD (pH = 7.4): 4.1049
• Log P: 4.1049
• Molar Refractivity: 80.5815 cm^3
• Polarizability: 33.832638 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%