3-bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 144427
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: Cn1cc(c2c1nccc2)Br
• Canonical SMILES: Cn1cc(c2c1nccc2)Br
• InChI: InChI=1S/C8H7BrN2/c1-11-5-7(9)6-3-2-4-10-8(6)11/h2-5H,1H3
• InChIKey: GBHFSEKDEABVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-1-methylpyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine; 3-Bromo-1-methyl-7-azaindole

Database IDs

• CAS Number: 281192-91-4
• MDL Number: MFCD09743454
• PubChem SID: 162238642
• PubChem CID: 11229587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2090042
• LogD (pH = 7.4): 2.21416
• Log P: 2.2142262
• Molar Refractivity: 47.4597 cm^3
• Polarizability: 18.498861 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.505 g/mL at 25 °C
• Refractive Index: n20/D 1.629

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7BrN2

DETAILS

Sigma Aldrich - 736929

Packaging
1 g in glass bottle