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

• ChemBase ID: 142418
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1cc(cc2c1[nH]cc2)Br
• Canonical SMILES: Brc1cc(C)c2c(c1)cc[nH]2
• InChI: InChI=1S/C9H8BrN/c1-6-4-8(10)5-7-2-3-11-9(6)7/h2-5,11H,1H3
• InChIKey: HOUJSOAXJSBNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15936-81-9
• MDL Number: MFCD12962648
• PubChem SID: 162236648
• PubChem CID: 21102200

CALCULATED PROPERTIES

• Acid pKa: 16.705778
• 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: 19.963785 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
• Density: 1.503 g/mL at 25 °C
• Refractive Index: n20/D 1.648

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): C9H8BrN

DETAILS

Sigma Aldrich - 710822

Packaging
1 g in glass bottle