4-chloro-1-(4-chlorophenyl)butan-1-one

• ChemBase ID: 123493
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: C(=O)(c1ccc(cc1)Cl)CCCCl
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
• InChIKey: UKCHLVFIVJBCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(4-chlorophenyl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(4-chlorophenyl)butan-1-one
• Synonyms: 4-chloro-1-(4-chlorophenyl)butan-1-one; 4-Chlorophenyl 3-chloropropyl ketone; 4,4'-Dichlorobutyrophenone; 4,4'-二氯苯丁酮

Database IDs

• CAS Number: 40877-09-6
• EC Number: 255-123-4
• MDL Number: MFCD00018993
• Beilstein Number: 879782
• PubChem SID: 162217846
• PubChem CID: 2723781

CALCULATED PROPERTIES

• Acid pKa: 15.9986515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1979558
• LogD (pH = 7.4): 3.1979558
• Log P: 3.1979558
• Molar Refractivity: 55.4732 cm^3
• Polarizability: 21.455807 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32°C
• Refractive Index: 1.5600

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%