3-(4-tert-butylphenyl)-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine(CAS No. 54820-16-5) CAS NO.54820-16-5

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Product Details

Keywords

3-(4-tert-butylphenyl)-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
54820-16-5
98%

Quick Details

ProName: 3-(4-tert-butylphenyl)-6-(trifluoromet...
CasNo: 54820-16-5
Molecular Formula: C13H15F3N4
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: According to client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 1 Metric Ton/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram

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Details

【Name】
3-(4-tert-butylphenyl)-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
【Iupac name】
3-(4-tert-butylphenyl)-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
【CAS Registry number】
54820-16-5
【Synonyms】
NSC290674
AC1L8AML
NSC-290674
3-(4-tert-butylphenyl)-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
54820-16-5
【Molecular Formula】
C13H15F3N4 (Products with the same molecular formula)
【Molecular Weight】
284.2802
【Inchi】
InChI=1/C13H15F3N4/c1-12(2,3)9-6-4-8(5-7-9)10-17-19-11(20-18-10)13(14,15)16/h4-7H,1-3H3,(H,17,18)(H,19,20)
【Canonical SMILES】
CC(C)(C)C1=CC=C(C=C1)C2=NNC(=NN2)C(F)(F)F
【MOL File】
54820-16-5.mol
Chemical and Physical Properties
【Density】
1.28g/cm3
【Boiling Point】
282°C at 760 mmHg
【Refractive Index】
1.544
【Flash Point】
124.3°C
【Computed Properties】
Molecular Weight:284.28021 [g/mol]
Molecular Formula:C13H15F3N4
XLogP3-AA:4.2
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:284.124881
MonoIsotopic Mass:284.124881
Topological Polar Surface Area:48.8
Heavy Atom Count:20
Formal Charge:0
Complexity:412
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3.4
Conformer Sampling RMSD:0.6
CID Conformer Count:1

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