4,4,4-trichloro-3-hydroxy-1-(4-nitrophenyl)butan-1-one

• ChemBase ID: 80007
• Molecular Formular: C10H8Cl3NO4
• Molecular Mass: 312.53382
• Monoisotopic Mass: 310.95189078
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)CC(C(Cl)(Cl)Cl)O)[O-]
• Canonical SMILES: OC(C(Cl)(Cl)Cl)CC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8Cl3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,9,16H,5H2
• InChIKey: QDCBBMRUVZXVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trichloro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
• IUPAC Traditional name: 4,4,4-trichloro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
• Synonyms: 4,4,4-trichloro-3-hydroxy-1-(4-nitrophenyl)butan-1-one

Database IDs

• MDL Number: MFCD00275235
• PubChem SID: 162067127
• PubChem CID: 2775710

CALCULATED PROPERTIES

• Acid pKa: 11.088391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5255642
• LogD (pH = 7.4): 2.5254765
• Log P: 2.5255654
• Molar Refractivity: 69.8118 cm^3
• Polarizability: 26.072365 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true