ethyl 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 291164
• Molecular Formular: C16H23BO4
• Molecular Mass: 290.16242
• Monoisotopic Mass: 290.16893962
• SMILES: O=C(OCC)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1
• Canonical SMILES: CCOC(=O)c1cc(C)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO4/c1-7-19-14(18)12-8-11(2)9-13(10-12)17-20-15(3,4)16(5,6)21-17/h8-10H,7H2,1-6H3
• InChIKey: RNSMBQXQPVWMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150271-63-8
• MDL Number: MFCD12026076
• PubChem SID: 180676695
• PubChem CID: 46739360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8577
• LogD (pH = 7.4): 4.8577
• Log P: 4.8577
• Molar Refractivity: 77.5282 cm^3
• Polarizability: 32.02229 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%