1-[(2,6-dichlorophenyl)methyl]piperazine

• ChemBase ID: 26218
• Molecular Formular: C11H14Cl2N2
• Molecular Mass: 245.14826
• Monoisotopic Mass: 244.05340382
• SMILES: c1(CN2CCNCC2)c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1CN1CCNCC1)Cl
• InChI: InChI=1S/C11H14Cl2N2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2
• InChIKey: WQTPGHSKQDVCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,6-dichlorophenyl)methyl]piperazine
• Synonyms: 1-(2,6-Dichlorobenzyl)piperazine; 1-(2,6-Dichlorobenzyl)piperazine; 1-(2,6-二氯苄基)哌嗪

Database IDs

• CAS Number: 102292-50-2
• MDL Number: MFCD02736281
• PubChem SID: 160989525; 24884318
• PubChem CID: 770796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5304326
• LogD (pH = 7.4): 0.78237814
• Log P: 2.5868037
• Molar Refractivity: 64.9657 cm^3
• Polarizability: 25.59844 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-62 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14Cl2N2

DETAILS

Sigma Aldrich - 657832

Packaging
1, 5 g in glass bottle