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Home> Hot Product Listed Z   > ZINC58428284
27077-17-4 structure

ZINC58428284

Iupac Name:2-chloro-N,N-bis(2-chloroethyl)aniline
CAS No.:27077-17-4
Molecular Weight:252.563
Molecular Formula:C7H10CL2N2O2S (isomer)
Names and Identifiers
Synonyms

MCULE-8295189702 MOLPORT-009-361-874 T6906173 tert-butyl 2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl](2-phenylethyl)amino}acetate Z1127137331

Inchi
InChI=1S/C10H12Cl3N/c11-5-7-14(8-6-12)10-4-2-1-3-9(10)13/h1-4H,5-8H2
InChkey
VUFNNOHIDWGBSH-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)N(CCCl)CCCl)Cl
Computational chemical data
  • Molecular Weight:252.563g/mol
  • Molecular Formula:C7H10CL2N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:251.004
  • Monoisotopic Mass:251.004
  • Complexity:148
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:3.2A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByAAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAACAvBEGQwwIMAAACA ACRCQACCAAAhBwAIiAAIZogIICLBk5HEIAhggADIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAA AA==
 
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