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AA01048

1001020-14-9 | 3-(Trifluoromethyl)-1h-pyrazole-4-carbaldehyde

Packsize Purity Availability Price Discounted Price    Quantity
1g 95% In Stock US $515.00 $361.00 -   +

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Description
Catalog Number: AA01048
Chemical Name: 3-(Trifluoromethyl)-1h-pyrazole-4-carbaldehyde
CAS Number: 1001020-14-9
Molecular Formula: C5H3F3N2O
Molecular Weight: 164.0853
MDL Number: MFCD07375188
IUPAC Name: 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
InChl: InChI=1S/C5H3F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1-2H,(H,9,10)
InChl Key: SDTPLGPGUPPHCY-UHFFFAOYSA-N
SMILES: O=Cc1c[nH]nc1C(F)(F)F

 

Computed Properties
Complexity: 158  
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 164.02g/mol
Formal Charge: 0
Heavy Atom Count: 11  
Hydrogen Bond Acceptor Count: 5  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0
Molecular Weight: 164.087g/mol
Monoisotopic Mass: 164.02g/mol
Rotatable Bond Count: 1  
Topological Polar Surface Area: 45.8A^2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 0.6  

 

 

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