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862893-81-0 molecular structure
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2-(2,4,6-trimethylphenyl)-5H,6H,7H-1,2λ5,4-pyrrolo[2,1-c][1λ5,2,4]triazol-2-ylium chloride

ChemBase ID: 141250
Molecular Formular: C14H18ClN3
Molecular Mass: 263.76582
Monoisotopic Mass: 263.11892527
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)[n+]1cn2c(n1)CCC2)C.[Cl-]
Canonical SMILES:
Cc1cc(C)c(c(c1)C)[n+]1cn2c(n1)CCC2.[Cl-]
InChI:
InChI=1S/C14H18N3.ClH/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;/h7-9H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKey:
KKBONGWVMVUYPA-UHFFFAOYSA-M

Cite this record

CBID:141250 http://www.chembase.cn/molecule-141250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4,6-trimethylphenyl)-5H,6H,7H-1,2λ5,4-pyrrolo[2,1-c][1λ5,2,4]triazol-2-ylium chloride
IUPAC Traditional name
2-(2,4,6-trimethylphenyl)-5H,6H,7H-1,2λ5,4-pyrrolo[2,1-c][1λ5,2,4]triazol-2-ylium chloride
Synonyms
Bode Catalyst 3
2-Mesityl-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-4-ium chloride
Bode 催化剂 3
2-均三甲苯基-2,5,6,7-四氢吡咯并[2,1-c][1,2,4]三唑-4-鎓氯化物
CAS Number
862893-81-0
PubChem SID
162235485
PubChem CID
11973953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688487 external link Add to cart Please log in.
Data Source Data ID
PubChem 11973953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.70377207  LogD (pH = 7.4) 0.70377207 
Log P 0.70377207  Molar Refractivity 70.3714 cm3
Polarizability 26.70069 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-205 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H18ClN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688487 external link
Packaging
100, 250 mg in glass bottle
Legal Information
Sold in collaboration with BioBlock, Inc.
Application
Catalyst for:
• Intermolecular hydroacylation of cyclopropenes1
• Crossed acyloin condensations2
• Domino ring-opening redox amidation Knoevenagel condensation3
• Claisen rearrangement4
• Lewis acid- and N-heterocyclic carbene-catalyzed cyclocondensation reaction5
• Bode catalyst for enantioselective cyclizations6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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