1-[(2-chloro-4-fluorophenyl)methyl]piperazine

• ChemBase ID: 26211
• Molecular Formular: C11H14ClFN2
• Molecular Mass: 228.6936632
• Monoisotopic Mass: 228.08295436
• SMILES: c1(c(cc(cc1)F)Cl)CN1CCNCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCNCC1
• InChI: InChI=1S/C11H14ClFN2/c12-11-7-10(13)2-1-9(11)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2
• InChIKey: WWHXLQXVHUCVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]piperazine
• Synonyms: 1-(2-Chloro-4-fluorobenzyl)piperazine

Database IDs

• CAS Number: 118630-33-4
• MDL Number: MFCD03422511
• PubChem SID: 160989518
• PubChem CID: 1229849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.992746
• LogD (pH = 7.4): 0.32042366
• Log P: 2.1254609
• Molar Refractivity: 60.3773 cm^3
• Polarizability: 23.395077 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.731

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%