3-(1H-Imidazol-5-Ylmethyl)-2-Methylbenzoic Acid

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Properties Simple | Detailed

Formula C12H12N2O2
IUPAC Name 3-(imidazol-3-ium-4-ylium-4-ylmethyl)-2-methyl-benzoic acid
Molecular Mass 216.236 g·mol−1
Heat of Formation -191.1 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 257.02 Å 3
Surface Area 235.56 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy 2.34 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(1h-imidazol-4-ylmethyl)-2-methylbenzoic acid
  • 3-(3h-imidazol-4-ylmethyl)-2-methyl-benzoic acid
  • 3-(3h-imidazol-4-ylmethyl)-2-methylbenzoic acid
  • benzoic acid, 3-(1h-imidazol-4-ylmethyl)-2-methyl-
  • detomidine 3-carboxylic acid
CAS Number(s)
  • 115664-39-6
InChIKey UYLYCKVCJPJDEL-UHFFFAOYSA-N
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