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Home> Hot Product Listed T   > T6819444
853796-39-1 structure

T6819444

Iupac Name:2-(4-bromo-2-methylphenyl)acetic acid
CAS No.:853796-39-1
Molecular Weight:229.073
Molecular Formula:C19H22N4O4S (isomer)
Names and Identifiers
Synonyms

3-[4-(4-methoxyphenyl)butan-2-yl]-1-{[4-(1h-1,2,4-triazol-1-yl)phenyl]methyl}urea MCULE-8681390072 MOLPORT-009-352-048 Z900762794

Inchi
InChI=1S/C9H9BrO2/c1-6-4-8(10)3-2-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChkey
PGVPTRWRGZKMDA-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=CC(=C1)Br)CC(=O)O
Computational chemical data
  • Molecular Weight:229.073g/mol
  • Molecular Formula:C19H22N4O4S
  • Compound Is Canonicalized:True
  • Exact Mass:227.979
  • Monoisotopic Mass:227.979
  • Complexity:170
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:12
  • 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: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCI AiDSCAACAAAgAAQIiAEAAKgIIDKAFRCAYAAkwAEIiheIyKCOggAAEAAQAAAEAAAgACAAAAAAAAAA AA==
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