7-bromo-5-methyl-1H-indole

• ChemBase ID: 143070
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1cc2cc[nH]c2c(c1)Br
• Canonical SMILES: Cc1cc(Br)c2c(c1)cc[nH]2
• InChI: InChI=1S/C9H8BrN/c1-6-4-7-2-3-11-9(7)8(10)5-6/h2-5,11H,1H3
• InChIKey: DCPYEEKBRKJUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-methyl-1H-indole
• IUPAC Traditional name: 7-bromo-5-methyl-1H-indole
• Synonyms: 7-Bromo-5-methyl-1H-indole; 7-Bromo-5-methylindole; 7-溴-5-甲基-1H-吲哚; 7-溴-5-甲基吲哚

Database IDs

• CAS Number: 15936-79-5
• MDL Number: MFCD03414678
• PubChem SID: 162237293
• PubChem CID: 3403330

CALCULATED PROPERTIES

• Acid pKa: 15.795721
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3541818
• LogD (pH = 7.4): 3.3541818
• Log P: 3.3541818
• Molar Refractivity: 49.8085 cm^3
• Polarizability: 19.970482 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F

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: 96%
• Empirical Formula (Hill Notation): C9H8BrN

DETAILS

Sigma Aldrich - 709654

Packaging
1 g in glass bottle