1-(2,6-dichlorophenyl)ethan-1-one

• ChemBase ID: 89821
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: O=C(c1c(cccc1Cl)Cl)C
• Canonical SMILES: CC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H6Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
• InChIKey: HYBDSXBLGCQKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)ethanone
• Synonyms: 2',6'-Dichloroacetophenone; 2',6'-Dichloroacetophenone 98%; 2′,6′-Dichloroacetophenone; 2',6'-二氯苯乙酮; 2′,6′-二氯苯乙酮

Database IDs

• CAS Number: 2040-05-3
• EC Number: 218-035-7
• MDL Number: MFCD00016339
• Beilstein Number: 2440104
• PubChem SID: 24881469; 162076677
• PubChem CID: 74877

CALCULATED PROPERTIES

• Acid pKa: 15.111634
• 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: 17.87147 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.); 37-44°C; 41-44°C
• Boiling Point: 176-180°C/83mm; 176-180°C/83mm

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 593753

Packaging
1, 5 g in glass bottle