2-chloro-6-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase ID: 71286
• Molecular Formular: C13H18BClO4
• Molecular Mass: 284.54362
• Monoisotopic Mass: 284.09866714
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(c(c1)OC)O)Cl
• Canonical SMILES: COc1cc(cc(c1O)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BClO4/c1-12(2)13(3,4)19-14(18-12)8-6-9(15)11(16)10(7-8)17-5/h6-7,16H,1-5H3
• InChIKey: XBEJPOZGAPQFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 2-chloro-6-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 3-Chloro-4-hydroxy-5-methoxyphenylboronic acid, pinacol ester

Database IDs

• CAS Number: 1003298-84-7
• MDL Number: MFCD05663844
• PubChem SID: 162036876
• PubChem CID: 17750230

CALCULATED PROPERTIES

• Acid pKa: 7.711575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.878647
• LogD (pH = 7.4): 3.7092485
• Log P: 3.8813
• Molar Refractivity: 68.962 cm^3
• Polarizability: 29.03948 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%