2,2,2-trichloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one

• ChemBase ID: 66056
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)c[nH]c2c1cccn2
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C9H5Cl3N2O/c10-9(11,12)7(15)6-4-14-8-5(6)2-1-3-13-8/h1-4H,(H,13,14)
• InChIKey: PUVWKOWEOBZQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethanone
• Synonyms: 2,2,2-trichloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one; 2,2,2-Trichloro-1-{1H-pyrrolo-[2,3-b]pyridin-3-yl}ethan-1-one

Database IDs

• CAS Number: 163220-69-7
• MDL Number: MFCD18642801
• PubChem SID: 162031795
• PubChem CID: 57171336

CALCULATED PROPERTIES

• Acid pKa: 12.145111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5256298
• LogD (pH = 7.4): 2.5317466
• Log P: 2.5318334
• Molar Refractivity: 60.8576 cm^3
• Polarizability: 23.35463 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 279 °C; 269-279°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%