4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 150687
• Molecular Formular: C11H13Cl2N
• Molecular Mass: 230.13362
• Monoisotopic Mass: 229.04250478
• SMILES: c1cc(ccc1C1=CCNCC1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C11H12ClN.ClH/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-5,13H,6-8H2;1H
• InChIKey: NGDJUNABWNTULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-(4-Chlorophenyl)-1,2,3,6-tetrahydropyridine monohydrochloride; 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride; 4-(4-氯苯基)-1,2,3,6-四氢吡啶 单盐酸盐

Database IDs

• CAS Number: 51304-61-1
• EC Number: 257-126-6
• MDL Number: MFCD00012753
• PubChem SID: 24892900; 162244848
• PubChem CID: 2723612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6123823
• LogD (pH = 7.4): 0.42010218
• Log P: 2.5714166
• Molar Refractivity: 56.9798 cm^3
• Polarizability: 22.032122 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C; 199-204 °C(lit.)
• Hydrophobicity(logP): 2.952

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-40
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H12ClN · HCl