1-(2,3-dichlorophenyl)ethan-1-one

• ChemBase ID: 92039
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: O=C(c1c(c(ccc1)Cl)Cl)C
• Canonical SMILES: CC(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
• InChIKey: KMABBMYSEVZARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dichlorophenyl)ethanone
• Synonyms: 1-(2,3-Dichlorophenyl)ethan-1-one; 2',3'-Dichloroacetophenone 95+%; 1-(2,3-Dichlorophenyl)ethanone; 1-(2,3-dichlorophenyl)ethan-1-one; 2',3'-Dichloroacetophenone; 2',3'-二氯苯乙酮

Database IDs

• CAS Number: 56041-57-7
• EC Number: 259-954-3
• MDL Number: MFCD00052988
• Beilstein Number: 2438815
• PubChem SID: 162078737
• PubChem CID: 91986

CALCULATED PROPERTIES

• Acid pKa: 15.485728
• 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: 17.884348 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/2.0mm; 106-108°C/2mm
• Density: 1.293
• Refractive Index: 1.558; 1.5600
• Hydrophobicity(logP): 2.729

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%