ethyl 4,4,4-trichloro-3-oxobutanoate

• ChemBase ID: 152850
• Molecular Formular: C6H7Cl3O3
• Molecular Mass: 233.47698
• Monoisotopic Mass: 231.94607712
• SMILES: CCOC(=O)CC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: CCOC(=O)CC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
• InChIKey: XGIRWPYENXRJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trichloro-3-oxobutanoate
• IUPAC Traditional name: ethyl 4,4,4-trichloro-3-oxobutanoate
• Synonyms: Ethyl 4,4,4-trichloroacetoacetate; 4,4,4-三氯乙酰乙酸乙酯

Database IDs

• CAS Number: 3702-98-5
• EC Number: 223-041-8
• MDL Number: MFCD00043329
• Beilstein Number: 1779520
• PubChem SID: 162246993; 24889439
• PubChem CID: 77294

CALCULATED PROPERTIES

• Acid pKa: 7.9444013
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2520416
• LogD (pH = 7.4): 2.1446095
• Log P: 2.2535987
• Molar Refractivity: 47.5712 cm^3
• Polarizability: 18.510397 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224-226 °C(lit.)
• Density: 1.389 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.470

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C6H7Cl3O3

DETAILS

Sigma Aldrich - 91072

Packaging
5 mL in glass bottle