1-(3,4-dichlorophenyl)ethan-1-one

• ChemBase ID: 69418
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: C(=O)(C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
• InChIKey: WBPAOUHWPONFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)ethanone
• Synonyms: 1-(3,4-Dichlorophenyl)ethanone; 3',4'-Dichlorohypnone; NSC 403673; 1-(3,4-Dichlorophenyl)ethan-1-one; 3',4'-Dichloroacetophenone; 3',4'-Dichloroacetophenone; 1-(3,4-Dichlorophenyl)ethanone; 3′,4′-Dichloroacetophenone; 3',4'-二氯苯乙酮; 3′,4′-二氯苯乙酮

Database IDs

• CAS Number: 2642-63-9
• EC Number: 220-146-0
• MDL Number: MFCD00000553
• Beilstein Number: 742534
• PubChem SID: 24849876; 162035144
• PubChem CID: 75841

CALCULATED PROPERTIES

• Acid pKa: 15.945628
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7389827
• LogD (pH = 7.4): 2.7389827
• Log P: 2.7389827
• Molar Refractivity: 46.0704 cm^3
• Polarizability: 17.873621 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.); 72-76°C
• Boiling Point: 134-135mm/12mm; 135 °C/12 mmHg(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 98+%; 99%
• Linear Formula: Cl2C6H3COCH3

DETAILS

Sigma Aldrich - 160520

Packaging
25, 100 g in poly bottle