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51304-61-1 molecular structure
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4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

ChemBase ID: 150687
Molecular Formular: C11H13Cl2N
Molecular Mass: 230.13362
Monoisotopic Mass: 229.04250478
SMILES and InChIs

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

Cite this record

CBID:150687 http://www.chembase.cn/molecule-150687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
51304-61-1
EC Number
257-126-6
MDL Number
MFCD00012753
PubChem SID
24892900
162244848
PubChem CID
2723612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2723612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6123823  LogD (pH = 7.4) 0.42010218 
Log P 2.5714166  Molar Refractivity 56.9798 cm3
Polarizability 22.032122 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198 - 200°C expand Show data source
199-204 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.952 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-40 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H351 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H12ClN · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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