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1236188-80-9 | 5-Isoxazolecarboxylic acid, 3-phenyl-4-(trifluoromethyl)-
CAS No: 1236188-80-9 Catalog No: AG000KV8 MDL No:
Product Description
Catalog Number:
AG000KV8
Chemical Name:
5-Isoxazolecarboxylic acid, 3-phenyl-4-(trifluoromethyl)-
CAS Number:
1236188-80-9
Molecular Formula:
C11H6F3NO3
Molecular Weight:
257.1654
IUPAC Name:
3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid
InChI:
InChI=1S/C11H6F3NO3/c12-11(13,14)7-8(6-4-2-1-3-5-6)15-18-9(7)10(16)17/h1-5H,(H,16,17)
InChI Key:
PIHCIOFNZMVVOL-UHFFFAOYSA-N
SMILES:
OC(=O)c1onc(c1C(F)(F)F)c1ccccc1
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.03g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
257.168g/mol
Monoisotopic Mass:
257.03g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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