1-(3,4-dichlorobenzoyl)piperazine

• ChemBase ID: 257800
• Molecular Formular: C11H12Cl2N2O
• Molecular Mass: 259.13178
• Monoisotopic Mass: 258.03266837
• SMILES: C(=O)(N1CCNCC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)N1CCNCC1
• InChI: InChI=1S/C11H12Cl2N2O/c12-9-2-1-8(7-10(9)13)11(16)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
• InChIKey: UBCYVQSOJGFKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorobenzoyl)piperazine
• IUPAC Traditional name: 1-(3,4-dichlorobenzoyl)piperazine
• Synonyms: 1-(3,4-dichlorobenzoyl)piperazine

Database IDs

• MDL Number: MFCD08444694
• PubChem SID: 164313710
• PubChem CID: 14822229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3306121
• LogD (pH = 7.4): 1.3832781
• Log P: 1.9433992
• Molar Refractivity: 65.2948 cm^3
• Polarizability: 25.14622 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%