3-(2H-1,2,3-Triazol-4-yl)benzonitrile

Name: 3-(2H-1,2,3-Triazol-4-yl)benzonitrile
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CAS No. 550364-01-7
Cat. No. CS-0045389
Molecule weightNone
Purity≥98%
MDL No.MFCD08275073

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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3-(2H-1,2,3-Triazol-4-yl)benzonitrile|CS-0045389

Structure of 550364-01-7

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General Information

CAS No. 550364-01-7
Cat. No. CS-0045389
Purity ≥98%
MDL No. MFCD08275073
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₆N₄
Molecular Weight None
Synonym(s) 3-(1H-1,2,3-TRIAZOL-4-YL)BENZONITRILE AND 3-(2H-1,2,3-TRIAZOL-4-YL)BENZONITRILE
SMILES N#CC1=CC=CC(C2=NNN=C2)=C1

Synthesis

Route1
- 115665-97-9
- ~81%
- In-stock
  
  550364-01-7
References
- Roppe, Jeffrey; Smith, Nicholas D.; Huang, Dehua; Tehrani, Lida; Wang, Bowei; Anderson, Jeffrey; Brodkin, Jesse; Chung, Janice; Jiang, Xiaohui; King, Christopher; Munoz, Benito; Varney, Mark A.; Prasit, Petpiboon; Cosford, Nicholas D. P. Journal of Medicinal Chemistry, 2004 , vol. 47, # 19 p. 4645 - 4648
Route2
- In-stock
  
  171290-53-2
- ~54%
- In-stock
  
  550364-01-7
References
- Roehrig, Ute F.; Majjigapu, Somi Reddy; Grosdidier, Aurelien; Bron, Sylvian; Stroobant, Vincent; Pilotte, Luc; Colau, Didier; Vogel, Pierre; Van Den Eynde, Benoit J.; Zoete, Vincent; Michielin, Olivier Journal of Medicinal Chemistry, 2012 , vol. 55, # 11 p. 5270 - 5290
Route3
- In-stock
  
  24964-64-5
- ~%
- In-stock
  
  550364-01-7
References
- Roppe, Jeffrey; Smith, Nicholas D.; Huang, Dehua; Tehrani, Lida; Wang, Bowei; Anderson, Jeffrey; Brodkin, Jesse; Chung, Janice; Jiang, Xiaohui; King, Christopher; Munoz, Benito; Varney, Mark A.; Prasit, Petpiboon; Cosford, Nicholas D. P. Journal of Medicinal Chemistry, 2004 , vol. 47, # 19 p. 4645 - 4648

Safety Information

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GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

TPSA 65.36
LogP 1.34338
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-(2H-1,2,3-Triazol-4-yl)benzonitrile

CAS No. 550364-01-7

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