1-(2,4,5-trichlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230662
• Molecular Formular: C10H4Cl3NO2
• Molecular Mass: 276.50326
• Monoisotopic Mass: 274.93076141
• SMILES: N1(c2cc(c(cc2Cl)Cl)Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C10H4Cl3NO2/c11-5-3-7(13)8(4-6(5)12)14-9(15)1-2-10(14)16/h1-4H
• InChIKey: URZBDQFEBPSHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,5-trichlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,4,5-trichlorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(2,4,5-Trichloro-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 31489-22-2
• MDL Number: MFCD03970379
• PubChem SID: 164286572
• PubChem CID: 282659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.057865
• LogD (pH = 7.4): 3.0578656
• Log P: 3.0578656
• Molar Refractivity: 62.4401 cm^3
• Polarizability: 23.83744 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%