5-bromo-2-methyl-1H-indole

• ChemBase ID: 150072
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1cc2cc(ccc2[nH]1)Br
• Canonical SMILES: Brc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C9H8BrN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
• InChIKey: BJUZAZKEDCDGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1H-indole
• IUPAC Traditional name: 5-bromo-2-methyl-1H-indole
• Synonyms: 5-Bromo-2-methylindole; 5-Bromo-2-methylindole; 5-Bromo-2-methyl-1H-indole; 5-溴-2-甲基吲哚

Database IDs

• CAS Number: 1075-34-9
• MDL Number: MFCD01863677
• PubChem SID: 162244234; 24873546
• PubChem CID: 5003968

CALCULATED PROPERTIES

• Acid pKa: 16.526134
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0403218
• LogD (pH = 7.4): 3.0403218
• Log P: 3.0403218
• Molar Refractivity: 49.917 cm^3
• Polarizability: 19.96151 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C9H8BrN

DETAILS

Sigma Aldrich - 511528

Packaging
5 g in glass bottle