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

• ChemBase ID: 92147
• Molecular Formular: C14H18BNO6
• Molecular Mass: 307.10682
• Monoisotopic Mass: 307.1227177
• SMILES: O1C(C)(C)C(C)(C)OB1c1cc(cc(c1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO6/c1-13(2)14(3,4)22-15(21-13)10-6-9(12(17)20-5)7-11(8-10)16(18)19/h6-8H,1-5H3
• InChIKey: KSHZAKDFKZEZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 3-(Methoxycarbonyl)-5-nitrobenzeneboronic acid, pinacol ester 98%

Database IDs

• MDL Number: MFCD09258774
• PubChem SID: 162078845
• PubChem CID: 44119765

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.0016
• LogD (pH = 7.4): 4.0016
• Log P: 4.0016
• Molar Refractivity: 75.0631 cm^3
• Polarizability: 30.348572 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: Irritant