4-(4-chlorophenyl)piperazin-1-ium chloride

• ChemBase ID: 301893
• Molecular Formular: C10H14Cl2N2
• Molecular Mass: 233.13756
• Monoisotopic Mass: 232.05340382
• SMILES: c1cc(ccc1N1CC[NH2+]CC1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)N1CC[NH2+]CC1.[Cl-]
• InChI: InChI=1S/C10H13ClN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: ZHGRQBSZTVJDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)piperazin-1-ium chloride
• IUPAC Traditional name: 4-(4-chlorophenyl)piperazin-1-ium chloride
• Synonyms: 1-(4-Chlorophenyl)piperazine monohydrochloride; 1-(4-氯苯基)哌嗪 单盐酸盐

Database IDs

• CAS Number: 13078-12-1
• EC Number: 254-165-0
• MDL Number: MFCD00060187
• Beilstein Number: 5647914

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8536226
• LogD (pH = 7.4): 0.6664841
• Log P: 2.149406
• Molar Refractivity: 67.4617 cm^3
• Polarizability: 21.417234 Å^3
• Polar Surface Area: 19.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 277°C dec.

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%