5,7-dichloro-2-methyl-1H-indole

• ChemBase ID: 244731
• Molecular Formular: C9H7Cl2N
• Molecular Mass: 200.06458
• Monoisotopic Mass: 198.99555459
• SMILES: c12c(cc([nH]1)C)cc(cc2Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)cc([nH]2)C
• InChI: InChI=1S/C9H7Cl2N/c1-5-2-6-3-7(10)4-8(11)9(6)12-5/h2-4,12H,1H3
• InChIKey: VLAZHLHPWPPGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2-methyl-1H-indole
• IUPAC Traditional name: 5,7-dichloro-2-methyl-1H-indole
• Synonyms: 5,7-dichloro-2-methyl-1H-indole

Database IDs

• MDL Number: MFCD21193787
• PubChem SID: 164300641
• PubChem CID: 12096331

CALCULATED PROPERTIES

• Acid pKa: 15.439637
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4796586
• LogD (pH = 7.4): 3.4796584
• Log P: 3.4796586
• Molar Refractivity: 51.9038 cm^3
• Polarizability: 21.039318 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 4.284

Product Information

• Purity: 95%