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

• ChemBase ID: 75623
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: O1B(c2c(cccc2)C(=O)OC)OC(C1(C)C)(C)C
• Canonical SMILES: COC(=O)c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-9-7-6-8-10(11)12(16)17-5/h6-9H,1-5H3
• InChIKey: GWSGJWIUSIAFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 2-(Methoxycarbonyl)benzeneboronic acid, pinacol ester; 2-METHOXYCARBONYLPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 653589-95-8
• MDL Number: MFCD05663866
• PubChem SID: 162040541
• PubChem CID: 2760076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.048
• LogD (pH = 7.4): 4.048
• Log P: 4.048
• Molar Refractivity: 67.7384 cm^3
• Polarizability: 28.420578 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%