N,N-dimethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 90319
• Molecular Formular: C15H22BNO3
• Molecular Mass: 275.15108
• Monoisotopic Mass: 275.16927397
• SMILES: O1B(c2cccc(c2)C(=O)N(C)C)OC(C1(C)C)(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-9-7-8-11(10-12)13(18)17(5)6/h7-10H,1-6H3
• InChIKey: CHLGBYJEMLCJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N,N-dimethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N,N-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(Dimethylcarbamoyl)benzeneboronic acid, pinacol ester; N,N-DIMETHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE

Database IDs

• CAS Number: 832114-07-5
• MDL Number: MFCD05863907
• PubChem SID: 162077139
• PubChem CID: 2758657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0444999
• LogD (pH = 7.4): 3.0445
• Log P: 3.0445
• Molar Refractivity: 74.5849 cm^3
• Polarizability: 30.51103 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%