4-bromo-1-methyl-1H-indole

• ChemBase ID: 92836
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: n1(ccc2c(cccc12)Br)C
• Canonical SMILES: Brc1cccc2c1ccn2C
• InChI: InChI=1S/C9H8BrN/c1-11-6-5-7-8(10)3-2-4-9(7)11/h2-6H,1H3
• InChIKey: JZOSXTYDJPHXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-indole
• IUPAC Traditional name: 4-bromo-1-methylindole
• Synonyms: 4-bromo-1-methyl-1H-indole; 4-Bromo-1-methyl-1H-indole 97%; 4-Bromo-1-methyl-1H-indole; 4-Bromo-1-methylindole; 4-溴-1-甲基-1H-吲哚; 4-溴-1-甲基吲哚

Database IDs

• CAS Number: 590417-55-3
• MDL Number: MFCD08435875
• PubChem SID: 162079534
• PubChem CID: 22558937

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0644364
• LogD (pH = 7.4): 3.0644364
• Log P: 3.0644364
• Molar Refractivity: 49.664 cm^3
• Polarizability: 19.96404 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.456 g/mL at 25 °C
• Refractive Index: n20/D 1.636

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8BrN

DETAILS

Sigma Aldrich - 720860

Packaging
500 mg in glass bottle