1-(2,5-dichlorophenyl)ethan-1-one

• ChemBase ID: 70599
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: C(=O)(C)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
• InChIKey: CYNFEPKQDJHIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dichlorophenyl)ethanone
• Synonyms: 2′,5′-Dichloroacetophenone; 1-(2,5-Dichlorophenyl)ethanone; 1-(2,5-Dichlorophenyl)ethan-1-one; 2',5'-Dichloroacetophenone; 2',5'-Dichloroacetophenone; 2′,5′-二氯苯乙酮; 2',5'-二氯苯乙酮

Database IDs

• CAS Number: 2476-37-1
• EC Number: 219-605-8
• MDL Number: MFCD00000607
• Beilstein Number: 1865043
• PubChem SID: 162036314; 24851039
• PubChem CID: 75587

CALCULATED PROPERTIES

• Acid pKa: 15.448571
• 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: 17.853216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-13 °C(lit.); 11-13°C; 11-13°C
• Boiling Point: 118°C/12mm; 118°C/12mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.312; 1.312 g/mL at 25 °C(lit.)
• Refractive Index: 1.5610; n20/D 1.5624(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: Cl2C6H3COCH3

DETAILS

Sigma Aldrich - 183199

Packaging
10, 50 g in glass bottle