2-chloro-1-(2,4-dichlorophenyl)ethan-1-one

• ChemBase ID: 69839
• Molecular Formular: C8H5Cl3O
• Molecular Mass: 223.4837
• Monoisotopic Mass: 221.94059782
• SMILES: C(=O)(CCl)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: ClCC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
• InChIKey: VYWPPRLJNVHPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4-dichlorophenyl)ethan-1-one; 2-chloro-1-(2,4-dichlorophenyl)ethanone
• Synonyms: alpha,2,4-Trichloroacetophenone; 2,2',4'-Trichloroacetophenone; 2-chloro-1-(2,4-dichlorophenyl)ethanone; ω,2,4-Trichloroacetophenone; 2,4-Dichlorophenacyl chloride; 2,2′,4′-Trichloroacetophenone; 2,2',4'-Trichloroacetophenone; 2,4-Dichlorophenacyl chloride; 2,2',4'-Trichloroacetophenone; 2,2',4'-三氯苯乙酮; 2,4-二氯苯甲酰基甲基氯; 三氯苯乙酮; 2,2′,4′-三氯苯乙酮

Database IDs

• CAS Number: 4252-78-2
• EC Number: 224-218-2
• MDL Number: MFCD00000934
• Beilstein Number: 957098
• PubChem SID: 24889443; 24849802; 162035564
• PubChem CID: 20250

CALCULATED PROPERTIES

• Log P: 3.2763264
• Molar Refractivity: 50.8236 cm^3
• Polarizability: 19.760075 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.840411
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2763264
• LogD (pH = 7.4): 3.2763264

PROPERTIES

Physical Property

• Apperance: beige to yellow
• Melting Point: 47-54 °C; 47-54 °C(lit.); 47-56°C; 52-56°C
• Boiling Point: 130-135 °C/4 mmHg(lit.); 130-135°C/4mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.312

Safety Information

• Storage Warning: Corrosive/Toxic/Lachrymatory/Keep Cold; IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 25-34-37; 37/38-41-43
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H335-H314-H318; H315-H317-H318-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95+%; 97%
• Grade: purum
• Impurities: ≤10% water
• Linear Formula: Cl2C6H3COCH2Cl

DETAILS

Sigma Aldrich - 159255

Packaging
25, 100 g in glass bottle