methyl 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 291057
• Molecular Formular: C14H17BCl2O4
• Molecular Mass: 330.99938
• Monoisotopic Mass: 330.05969478
• SMILES: O=C(OC)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl
• Canonical SMILES: COC(=O)c1c(Cl)cc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BCl2O4/c1-13(2)14(3,4)21-15(20-13)8-6-9(16)11(10(17)7-8)12(18)19-5/h6-7H,1-5H3
• InChIKey: JQJYCPNGBPJIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1321613-04-0
• PubChem SID: 180676588
• PubChem CID: 56776843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.084
• LogD (pH = 7.4): 5.084
• Log P: 5.084
• Molar Refractivity: 77.348 cm^3
• Polarizability: 32.271095 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%