N-(2H-1,3-benzodioxol-5-yl)-2,2,2-trichloroacetamide

• ChemBase ID: 257341
• Molecular Formular: C9H6Cl3NO3
• Molecular Mass: 282.50784
• Monoisotopic Mass: 280.9413261
• SMILES: C(C(=O)Nc1cc2c(OCO2)cc1)(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H6Cl3NO3/c10-9(11,12)8(14)13-5-1-2-6-7(3-5)16-4-15-6/h1-3H,4H2,(H,13,14)
• InChIKey: GAULYCGLVIRDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2,2,2-trichloroacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2,2,2-trichloroacetamide
• Synonyms: N-1,3-benzodioxol-5-yl-2,2,2-trichloroacetamide

Database IDs

• MDL Number: MFCD01346393
• PubChem SID: 164313251
• PubChem CID: 4460859

CALCULATED PROPERTIES

• Acid pKa: 12.117773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.586578
• LogD (pH = 7.4): 2.5865703
• Log P: 2.5865781
• Molar Refractivity: 62.2025 cm^3
• Polarizability: 23.483665 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.247

Product Information

• Purity: 95%