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ScientificNameLabel
benzene acetic acid
PHCD compound ID : 5405
Chemical Names :
benzene acetic acid
Molecular Formula : C8H10O2
Molecular Weight : 78.04695
More Details :
Names & Synonyms: acetic acid;benzene , benzene;ethanoic acid
Smiles: c1ccccc1.CC(=O)O
InChi : InChI=1S/C6H6.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h1-6H;1H3,(H,3,4)
InChi Key : InChIKey=BYNPVFHVZRNRQD-UHFFFAOYSA-N
PubChem ID : 22229412
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 0 Ionization potential : 9.838984
Hydrogen bond donor count : 0 Electric dipole moment : 4.543
XLogP : 2.082 VDW volume : 81.166532
Molecular weight : 78.04695 HOMO-LUMO gap : 10.048000
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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