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206769-90-6 | 2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-, hydrate (1:2)
CAS No: 206769-90-6 Catalog No: AG002INX MDL No:
Product Description
Catalog Number:
AG002INX
Chemical Name:
2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-, hydrate (1:2)
CAS Number:
206769-90-6
Molecular Formula:
C10H10F3NO4
Molecular Weight:
265.1859
IUPAC Name:
7-amino-4-(trifluoromethyl)chromen-2-one;dihydrate
InChI:
InChI=1S/C10H6F3NO2.2H2O/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8;;/h1-4H,14H2;2*1H2
InChI Key:
DXOKJSRWVNYXPO-UHFFFAOYSA-N
SMILES:
Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F.O.O
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.056g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
265.188g/mol
Monoisotopic Mass:
265.056g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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