2-chloro-1-(4-chlorophenyl)propan-1-one

• ChemBase ID: 247481
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: C(=O)(c1ccc(cc1)Cl)C(Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C9H8Cl2O/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
• InChIKey: YQBPDHQJIIDKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-chlorophenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-chlorophenyl)propan-1-one
• Synonyms: 2-chloro-1-(4-chlorophenyl)propan-1-one

Database IDs

• CAS Number: 877-38-3
• MDL Number: MFCD00043879
• PubChem SID: 164303391
• PubChem CID: 4962037

CALCULATED PROPERTIES

• Acid pKa: 15.705355
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.241046
• LogD (pH = 7.4): 3.241046
• Log P: 3.241046
• Molar Refractivity: 50.5127 cm^3
• Polarizability: 19.627329 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%