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206769-89-3 | 2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-, hydrate (1:1)
CAS No: 206769-89-3 Catalog No: AG002INY MDL No:
Product Description
Catalog Number:
AG002INY
Chemical Name:
2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-, hydrate (1:1)
CAS Number:
206769-89-3
Molecular Formula:
C10H8F3NO3
Molecular Weight:
247.1706
IUPAC Name:
7-amino-4-(trifluoromethyl)chromen-2-one;hydrate
InChI:
InChI=1S/C10H6F3NO2.H2O/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;/h1-4H,14H2;1H2
InChI Key:
XBYVTAXAWUPFTA-UHFFFAOYSA-N
SMILES:
Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F.O
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.173g/mol
Monoisotopic Mass:
247.046g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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