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ScientificNameLabel
4-Chlorophenyl-isothiocyanate
PHCD compound ID : 5404
Chemical Names :
4-Chlorophenyl-isothiocyanate
Molecular Formula : C7H4Cl1N1S1
Molecular Weight : 168.975298
More Details :
Names & Synonyms: 1-chloro-4-isothiocyanato-benzene , 1-chloro-4-isothiocyanatobenzene , 1-chloranyl-4-isothiocyanato-benzene
Smiles: S=C=Nc1ccc(cc1)Cl
InChi : InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChi Key : InChIKey=MZZVFXMTZTVUFO-UHFFFAOYSA-N
PubChem ID : 16480
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.985530
Hydrogen bond donor count : 0 Electric dipole moment : 1.837
XLogP : 3.155 VDW volume : 137.906451
Molecular weight : 168.975298 HOMO-LUMO gap : 7.596000
Herb list :
Refrences & Litretures:
  
890.      Journal:'Chemistry of Natural Compounds'      Year:'2011'      Volume:'47'      Page:'126'      DOI:'10.1007/s10600-011-9854-z'      Title:'GC-MS analysis of chemical composition of Sambucus ebulus leaves'
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