1-(2,3,4-trichlorophenyl)ethan-1-one

• ChemBase ID: 123432
• Molecular Formular: C8H5Cl3O
• Molecular Mass: 223.4837
• Monoisotopic Mass: 221.94059782
• SMILES: c1(c(ccc(c1Cl)Cl)C(=O)C)Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
• InChIKey: BXJZZJYNVIDEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3,4-trichlorophenyl)ethanone
• Synonyms: 1-(2,3,4-trichlorophenyl)ethanone; 2′,3′,4′-Trichloroacetophenone; 2',3',4'-Trichloroacetophenone; 2′,3′,4′-三氯苯乙酮; 2',3',4'-三氯苯乙酮

Database IDs

• CAS Number: 13608-87-2
• EC Number: 237-092-9
• MDL Number: MFCD00000542
• Beilstein Number: 1948674
• PubChem SID: 162217785; 24850738
• PubChem CID: 26132

CALCULATED PROPERTIES

• Acid pKa: 15.488596
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3430274
• LogD (pH = 7.4): 3.3430274
• Log P: 3.3430274
• Molar Refractivity: 50.8752 cm^3
• Polarizability: 19.861462 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C(lit.); 60-64°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: Cl3C6H2COCH3

DETAILS

Sigma Aldrich - 178381

Packaging
25, 100 g in glass bottle