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

• ChemBase ID: 142913
• Molecular Formular: C15H20BNO2
• Molecular Mass: 257.1358
• Monoisotopic Mass: 257.15870929
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2ccccc2n1C
• Canonical SMILES: Cn1c(cc2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13-10-11-8-6-7-9-12(11)17(13)5/h6-10H,1-5H3
• InChIKey: KMLZZUZKSQWHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 1-Methyl-2-indoleboronic acid pinacol ester; 1-甲基-2-吲哚硼酸频哪醇酯

Database IDs

• CAS Number: 596819-10-2
• MDL Number: MFCD13182063
• PubChem SID: 162237139
• PubChem CID: 24885561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.191
• LogD (pH = 7.4): 4.191
• Log P: 4.191
• Molar Refractivity: 70.9496 cm^3
• Polarizability: 31.020525 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H20BNO2

DETAILS

Sigma Aldrich - 704660

Packaging
1, 5 g in glass bottle