1-(2,4-dichlorophenyl)propan-1-one

• ChemBase ID: 294280
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: CCC(=O)c1ccc(Cl)cc1Cl
• Canonical SMILES: CCC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
• InChIKey: FBMTWRZQBRHOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)propan-1-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)propan-1-one
• Synonyms: 1-(2,4-Dichlorophenyl)propan-1-one; 1-(2,4-Dichlorophenyl)-1-propanone; 2',4'-Dichloropropiophenone; 2',4'-二氯苯丙酮

Database IDs

• CAS Number: 37885-41-9
• EC Number: 253-700-5
• MDL Number: MFCD00027396
• Beilstein Number: 2248270
• PubChem SID: 180679811
• PubChem CID: 123467

CALCULATED PROPERTIES

• Acid pKa: 16.154669
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4395185
• LogD (pH = 7.4): 3.4395185
• Log P: 3.4395185
• Molar Refractivity: 50.6973 cm^3
• Polarizability: 19.689787 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-123°C/7mm
• Flash Point: >110°C(230°F)
• Density: 1.287
• Refractive Index: 1.5520

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95+%; 97%