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

• ChemBase ID: 77504
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: n1(c2c(cccc2Br)cc1)C
• Canonical SMILES: Cn1ccc2c1c(Br)ccc2
• InChI: InChI=1S/C9H8BrN/c1-11-6-5-7-3-2-4-8(10)9(7)11/h2-6H,1H3
• InChIKey: CALOMHQMSHLUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-methyl-1H-indole
• IUPAC Traditional name: 7-bromo-1-methylindole
• Synonyms: 7-bromo-1-methyl-1H-indole; 7-Bromo-1-methyl-1H-indole 97%

Database IDs

• CAS Number: 280752-68-3
• MDL Number: MFCD09879960
• PubChem SID: 162042376
• PubChem CID: 21950069

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: 19.968134 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50.5-53°C

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold

Product Information

• Purity: 97%