1-[(2-chloro-6-fluorophenyl)methyl]piperazine hydrochloride

• ChemBase ID: 244756
• Molecular Formular: C11H15Cl2FN2
• Molecular Mass: 265.1546032
• Monoisotopic Mass: 264.05963207
• SMILES: c1(CN2CCNCC2)c(Cl)cccc1F.Cl
• Canonical SMILES: Fc1cccc(c1CN1CCNCC1)Cl.Cl
• InChI: InChI=1S/C11H14ClFN2.ClH/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;/h1-3,14H,4-8H2;1H
• InChIKey: BKFBCXVMVDDAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]piperazine hydrochloride
• Synonyms: 1-[(2-chloro-6-fluorophenyl)methyl]piperazine hydrochloride; 1-(2-Chloro-6-fluorobenzyl)piperazine hydrochloride; 1-(2-氯-6-氟苯基)哌嗪盐酸盐

Database IDs

• MDL Number: MFCD18380551
• PubChem SID: 164300666
• PubChem CID: 60137567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9918345
• LogD (pH = 7.4): 0.3209986
• Log P: 2.1254609
• Molar Refractivity: 60.3773 cm^3
• Polarizability: 23.39497 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C
• Hydrophobicity(logP): 2.731

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 99%