Home Carboxys 3-(trifluoromethyl)isoxazole-4-carboxylic acid

3-(trifluoromethyl)isoxazole-4-carboxylic acid

CAS No.:
1076245-98-1
Catalog Number:
AG008S2D
Molecular Formula:
C5H2F3NO3
Molecular Weight:
181.0695
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Product Description
Catalog Number:
AG008S2D
Chemical Name:
3-(trifluoromethyl)isoxazole-4-carboxylic acid
CAS Number:
1076245-98-1
Molecular Formula:
C5H2F3NO3
Molecular Weight:
181.0695
MDL Number:
MFCD11100076
IUPAC Name:
3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
InChI:
InChI=1S/C5H2F3NO3/c6-5(7,8)3-2(4(10)11)1-12-9-3/h1H,(H,10,11)
InChI Key:
BUHQKFQUHDDTHL-UHFFFAOYSA-N
SMILES:
OC(=O)c1conc1C(F)(F)F
Properties
Complexity:
193  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.999g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
181.07g/mol
Monoisotopic Mass:
180.999g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Properties