5-bromo-3-methyl-1H-indole

• ChemBase ID: 12388
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: [nH]1cc(c2cc(ccc12)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c(C)c[nH]2
• InChI: InChI=1S/C9H8BrN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
• InChIKey: GDQXDVJFMLNXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1H-indole
• IUPAC Traditional name: 5-bromo-3-methyl-1H-indole
• Synonyms: 5-Bromo-3-methylindole; 5-Bromo-3-methyl-1H-indole

Database IDs

• CAS Number: 10075-48-6
• MDL Number: MFCD04038746
• PubChem SID: 160975695
• PubChem CID: 254707

CALCULATED PROPERTIES

• Acid pKa: 17.396252
• 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: 19.963245 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-82°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%