N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide

• ChemBase ID: 75176
• Molecular Formular: C13H18BNO3
• Molecular Mass: 247.09792
• Monoisotopic Mass: 247.13797384
• SMILES: N(c1c(cccc1)B1OC(C(O1)(C)C)(C)C)C=O
• Canonical SMILES: O=CNc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-8-11(10)15-9-16/h5-9H,1-4H3,(H,15,16)
• InChIKey: GXTTWKFHLLCWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
• IUPAC Traditional name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
• Synonyms: N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide; 2-(Formylamino)benzeneboronic acid, pinacol ester; 2-Formamidophenylboronic acid pinacol ester; 2-(Formylamino)phenylboronic acid pinacol ester; N-[2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]FORMAMIDE; 2-甲酰氨基苯基硼酸频哪醇酯; N-[2-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)苯基]甲酰胺; 2-(甲酰胺基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 480425-36-3
• MDL Number: MFCD03789264
• PubChem SID: 162040094; 24881554
• PubChem CID: 2774005

CALCULATED PROPERTIES

• Acid pKa: 14.01196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1245
• LogD (pH = 7.4): 3.1244998
• Log P: 3.1245
• Molar Refractivity: 66.0856 cm^3
• Polarizability: 27.036789 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C(lit.); 85-89°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H18BNO3

DETAILS

Sigma Aldrich - 595098

Packaging
1, 5 g in glass bottle