4-(2-chloropropanoyl)phenyl 2-chloropropanoate

• ChemBase ID: 263423
• Molecular Formular: C12H12Cl2O3
• Molecular Mass: 275.12788
• Monoisotopic Mass: 274.0163496
• SMILES: C(=O)(Oc1ccc(C(=O)C(Cl)C)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Oc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C12H12Cl2O3/c1-7(13)11(15)9-3-5-10(6-4-9)17-12(16)8(2)14/h3-8H,1-2H3
• InChIKey: DBJYBOKKDJHCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropropanoyl)phenyl 2-chloropropanoate
• IUPAC Traditional name: 4-(2-chloropropanoyl)phenyl 2-chloropropanoate
• Synonyms: 4-(2-chloropropanoyl)phenyl 2-chloropropanoate

Database IDs

• MDL Number: MFCD13196076
• PubChem SID: 164319333
• PubChem CID: 45792331

CALCULATED PROPERTIES

• Acid pKa: 15.792557
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3503704
• LogD (pH = 7.4): 3.3503704
• Log P: 3.3503704
• Molar Refractivity: 66.0874 cm^3
• Polarizability: 25.911999 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.515

Product Information

• Purity: 95%