1-(3-chlorobenzoyl)piperazine

• ChemBase ID: 50269
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C(=O)(N1CCNCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C11H13ClN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
• InChIKey: FBTDRVSCKFZIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)piperazine
• IUPAC Traditional name: 1-(3-chlorobenzoyl)piperazine
• Synonyms: (3-Chlorophenyl)(1-piperazinyl)methanone; 1-[(3-chlorophenyl)carbonyl]piperazine

Database IDs

• CAS Number: 100939-90-0
• MDL Number: MFCD02256019
• PubChem SID: 162055032
• PubChem CID: 1074765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9346568
• LogD (pH = 7.4): 0.77923346
• Log P: 1.3393545
• Molar Refractivity: 60.49 cm^3
• Polarizability: 23.199827 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%