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

• ChemBase ID: 294733
• Molecular Formular: C16H23BO4
• Molecular Mass: 290.16242
• Monoisotopic Mass: 290.16893962
• SMILES: O=C(OCC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C
• Canonical SMILES: CCOC(=O)c1cccc(c1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO4/c1-7-19-14(18)12-9-8-10-13(11(12)2)17-20-15(3,4)16(5,6)21-17/h8-10H,7H2,1-6H3
• InChIKey: JZZPYKYHYBXWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1198615-87-0
• MDL Number: MFCD18383986
• PubChem SID: 180680264
• PubChem CID: 59162199

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.8577
• LogD (pH = 7.4): 4.8577
• Log P: 4.8577
• Molar Refractivity: 77.5282 cm^3
• Polarizability: 32.02399 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Purity: 95+%