2-(4-chloro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 291516
• Molecular Formular: C13H18BClO3
• Molecular Mass: 268.54422
• Monoisotopic Mass: 268.10375252
• SMILES: CC1(C)C(C)(C)OB(c2ccc(Cl)c(OC)c2)O1
• Canonical SMILES: COc1cc(ccc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BClO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8H,1-5H3
• InChIKey: MPAOYOWXKCYTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-chloro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Chloro-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 627525-96-6
• MDL Number: MFCD13176538
• PubChem SID: 180677047
• PubChem CID: 22240282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1657
• LogD (pH = 7.4): 4.1657
• Log P: 4.1657
• Molar Refractivity: 66.9811 cm^3
• Polarizability: 28.41199 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%