4,6-dichloro-1H-indole-2-carbonyl chloride

• ChemBase ID: 86894
• Molecular Formular: C9H4Cl3NO
• Molecular Mass: 248.49316
• Monoisotopic Mass: 246.93584679
• SMILES: [nH]1c(cc2c(cc(cc12)Cl)Cl)C(=O)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)[nH]c(c2)C(=O)Cl
• InChI: InChI=1S/C9H4Cl3NO/c10-4-1-6(11)5-3-8(9(12)14)13-7(5)2-4/h1-3,13H
• InChIKey: ZNJASLMFOWLAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1H-indole-2-carbonyl chloride
• IUPAC Traditional name: 4,6-dichloro-1H-indole-2-carbonyl chloride
• Synonyms: 4,6-dichloro-1H-indole-2-carbonyl chloride

Database IDs

• CAS Number: 306937-25-7
• MDL Number: MFCD02677710
• PubChem SID: 162074010
• PubChem CID: 2800756

CALCULATED PROPERTIES

• Acid pKa: 11.031519
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3910098
• LogD (pH = 7.4): 3.3909218
• Log P: 3.3910108
• Molar Refractivity: 57.7463 cm^3
• Polarizability: 23.092794 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%