6-bromo-7-methyl-1H-indole

• ChemBase ID: 142559
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1c(ccc2c1[nH]cc2)Br
• Canonical SMILES: Brc1ccc2c(c1C)[nH]cc2
• InChI: InChI=1S/C9H8BrN/c1-6-8(10)3-2-7-4-5-11-9(6)7/h2-5,11H,1H3
• InChIKey: KQNXKBLDFQVFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-methyl-1H-indole
• IUPAC Traditional name: 6-bromo-7-methyl-1H-indole
• Synonyms: 6-Bromo-7-methylindole; 6-溴-7-甲基吲哚

Database IDs

• MDL Number: MFCD09027015
• PubChem SID: 162236786
• PubChem CID: 24729281

CALCULATED PROPERTIES

• Acid pKa: 16.573238
• 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: 19.965225 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-116 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 707155

Packaging
250 mg in glass bottle