1-(3,4-dichlorophenyl)piperazine

• ChemBase ID: 122450
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: N1(c2cc(c(cc2)Cl)Cl)CCNCC1
• Canonical SMILES: Clc1ccc(cc1Cl)N1CCNCC1
• InChI: InChI=1S/C10H12Cl2N2/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: PXFJLKKZSWWVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)piperazine
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)piperazine
• Synonyms: 1,2-Dichloro-4-(1-piperazino)benzene; 1-(3,4-dichlorophenyl)piperazine; 1-(3,4-Dichlorophenyl)piperazine; 1-(3,4-二氯苯基)哌嗪

Database IDs

• CAS Number: 57260-67-0
• EC Number: 260-652-9
• MDL Number: MFCD00023128
• Beilstein Number: 520169
• PubChem SID: 24879811; 162216803; 24873539
• PubChem CID: 93601

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24456695
• LogD (pH = 7.4): 1.2817016
• Log P: 2.7534506
• Molar Refractivity: 60.8516 cm^3
• Polarizability: 23.396505 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 61-65°C; 62-66 °C
• Boiling Point: 202°C/15mm

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 97%; 98%
• Empirical Formula (Hill Notation): C10H12Cl2N2

DETAILS

Sigma Aldrich - 51091

Packaging
5 g in poly bottle