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20133-68-0 | Benzenamine, 4-fluoro-, compd. with 5-ethyl-2-hydroxy-5-nitro-1,3,2-dioxaphosphorinane 2-oxide (1:1)
CAS No: 20133-68-0 Catalog No: AG002DCO MDL No:
Product Description
Catalog Number:
AG002DCO
Chemical Name:
Benzenamine, 4-fluoro-, compd. with 5-ethyl-2-hydroxy-5-nitro-1,3,2-dioxaphosphorinane 2-oxide (1:1)
CAS Number:
20133-68-0
Molecular Formula:
C11H16FN2O6P
Molecular Weight:
322.2267
IUPAC Name:
5-ethyl-2-hydroxy-5-nitro-1,3,2λ5-dioxaphosphinane 2-oxide;4-fluoroaniline
InChI:
InChI=1S/C6H6FN.C5H10NO6P/c7-5-1-3-6(8)4-2-5;1-2-5(6(7)8)3-11-13(9,10)12-4-5/h1-4H,8H2;2-4H2,1H3,(H,9,10)
InChI Key:
CCLWSXZXVWYJHI-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)F.CCC1(COP(=O)(OC1)O)[N+](=O)[O-]
NSC Number:
108634
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.073g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
322.229g/mol
Monoisotopic Mass:
322.073g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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