2,4,6-trichlorophenyl 3-oxobutanoate

• ChemBase ID: 156551
• Molecular Formular: C10H7Cl3O3
• Molecular Mass: 281.51978
• Monoisotopic Mass: 279.94607712
• SMILES: CC(=O)CC(=O)Oc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: O=C(Oc1c(Cl)cc(cc1Cl)Cl)CC(=O)C
• InChI: InChI=1S/C10H7Cl3O3/c1-5(14)2-9(15)16-10-7(12)3-6(11)4-8(10)13/h3-4H,2H2,1H3
• InChIKey: SFXGTKMFWDFCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 3-oxobutanoate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 3-oxobutanoate
• Synonyms: Acetoacetic acid 2,4,6-trichlorophenyl ester; 2,4,6-Trichlorophenyl acetoacetate; 乙酰乙酸2,4,6-三氯苯酯; 2,4,6-三氯苯基乙酰乙酸酯

Database IDs

• CAS Number: 59225-85-3
• EC Number: 261-667-3
• MDL Number: MFCD00042607
• Beilstein Number: 1252176
• PubChem SID: 162250688; 24845056
• PubChem CID: 100989

CALCULATED PROPERTIES

• Acid pKa: 9.603727
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.847794
• LogD (pH = 7.4): 3.8451216
• Log P: 3.6144948
• Molar Refractivity: 61.5 cm^3
• Polarizability: 24.382349 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT)
• Grade: purum
• Empirical Formula (Hill Notation): C10H7Cl3O3