1-(3-Nitro-1H-1,2,4-triazol-1-yl)propan-2-one

Name: 1-(3-Nitro-1H-1,2,4-triazol-1-yl)propan-2-one
Brand: ChemScene
Availability: OutOfStock
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CAS No. 60728-89-4
Cat. No. CS-0357775
Molecule weight170.13
Purity95+%
MDL No.None

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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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1-(3-Nitro-1H-1,2,4-triazol-1-yl)propan-2-one|CS-0357775

Structure of 60728-89-4

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General Information

CAS No. 60728-89-4
Cat. No. CS-0357775
Purity 95+%
MDL No. None
Storage Sealed in dry,2-8℃
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₅H₆N₄O₃
Molecular Weight 170.13
Synonym(s) 1-(3-NITRO-1H-1,2,4-TRIAZOL-1-YL)ACETONE
SMILES CC(=O)CN1C=NC(=N1)[N+](=O)[O-]

Synthesis

Route1
- In-stock
  
  24807-55-4
- 598-31-2
- ~87%
- 60728-89-4
References
- Semenov, V. V.; Ugrak, B. I.; Shevelev, S. A.; Kanishchev, M. I.; Baryshnikov, A. T.; Fainzil'berg, A. A. Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1990 , vol. 39, # 8.2 p. 1658 - 1666 Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1990 , # 8 p. 1827 - 1837
Route2
- 50738-31-3
- 78-95-5
- ~39%
- 60728-89-4
References
- Terpigorev, A. N.; Shcherbinin, M. B.; Bazanov, A. G.; Tselinskii, I. V. Journal of Organic Chemistry USSR (English Translation), 1982 , vol. 18, # 2 p. 407 Zhurnal Organicheskoi Khimii, 1982 , vol. 18, # 2 p. 463
Route3
- In-stock
  
  61-82-5
- 75-56-9
- ~%
- 60728-89-4
References
- Kofman; Paketina Russian Journal of Organic Chemistry, 1997 , vol. 33, # 8 p. 1125 - 1132

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 90.92
LogP -0.2247
H_Acceptors 6
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

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1-(3-Nitro-1H-1,2,4-triazol-1-yl)propan-2-one

CAS No. 60728-89-4

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