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1 Gram |
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Acetamide, N-1-naphthalenyl-2-(2,4,5-trichlorophenoxy)- 5438-88-0 98%
【Name】
Acetamide, N-1-naphthalenyl-2-(2,4,5-trichlorophenoxy)-
【CAS Registry number】
5438-88-0
【Synonyms】
NSC15026
【Molecular Formula】
C18H12 Cl3 N O2 (Products with the same molecular formula)
【Molecular Weight】
380.6524
【Inchi】
InChI=1/C18H12Cl3NO2/c19-13-8-15(21)17(9-14(13)20)24-10-18(23)22-16-7-3-5-11-4-1-2-6-12(11)16/h1-9H,10H2,(H,22,23)
【Canonical SMILES】
C1=CC=C2C(=C1)C=CC=C2NC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl
Chemical and Physical Properties
【Density】
1.459g/cm3
【Boiling Point】
602.1°Cat760mmHg
【Refractive Index】
1.686
【Flash Point】
317.9°C
【Computed Properties】
Molecular Weight:380.65238 [g/mol]
Molecular Formula:C18H12Cl3NO2
XLogP3-AA:5.9
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:378.993362
MonoIsotopic Mass:378.993362
Topological Polar Surface Area:38.3
Heavy Atom Count:24
Formal Charge:0
Complexity:437
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:3
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:139
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