1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

• ChemBase ID: 75743
• Molecular Formular: C11H18BNO2
• Molecular Mass: 207.07712
• Monoisotopic Mass: 207.14305922
• SMILES: n1(C)cccc1B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1cccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BNO2/c1-10(2)11(3,4)15-12(14-10)9-7-6-8-13(9)5/h6-8H,1-5H3
• InChIKey: OEQQEXKRORJZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
• IUPAC Traditional name: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
• Synonyms: 1-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole; 1-Methyl-1H-pyrrole-2-boronic acid, pinacol ester 97%; 1-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole; 1-Methylpyrrole-2-boronic acid pinacol ester; 1-Methyl-2-pyrroleboronic acid pinacol ester; N-METHYLPYRROLE-2-BORONIC ACID, PINACOL ESTER; 1-Methylpyrrole-2-boronic acid pinacol ester; 1-甲基吡咯-2-硼酸频哪醇酯; 1-甲基-2-吡咯硼酸频哪醇酯; 1-甲基吡咯-2-硼酸频哪醇酯

Database IDs

• CAS Number: 850567-47-4
• MDL Number: MFCD06659917
• PubChem SID: 162040661
• PubChem CID: 44118773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0964
• LogD (pH = 7.4): 3.0964
• Log P: 3.0964
• Molar Refractivity: 54.6219 cm^3
• Polarizability: 23.472332 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49 °C; 49-50°C; 49-50°C
• Flash Point: 179.6 °F; 82 °C; 82.2°C

Safety Information

• Storage Warning: Irritant/Store at -20°C/Store under Argon
• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H18BNO2

DETAILS

Sigma Aldrich - 707864

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Cu assisted Suzuki-Miyaura coupling reactions1,2