Searching by Formula or Name

MOLECULAR FORMULAS must be entered with correct use of lower and upper case. Atoms in a full formula may appear in any order.

  • Cyanogen bromide must be entered CBrN or BrNC, not CBRn or cbrn.
  • Searching C4H8 returns a list of butene isomers: use the Search Results dropdown to select the specific butene of interest.
  • Using brackets in the molecular formula is permitted: the formula will be converted to the database form automatically.
    • Searching for CH2(CH(CH3)2)2 will result in a search for all compounds with the formula C7H16, from which list 2,4-dimethylpentane can be selected using the Search Results dropdown menu.

SUB-FORMULAS are allowed, but be careful! They must match fragments of formulas built in accordance with the database rules:

  • Carbon-containing compounds: Atoms must be ordered starting with C(arbon), H(ydrogen), D(euterium), then T(ritium), followed by other elements alphabetically.
    • Searching for CCl2F% returns a list of compounds with a formula containing exactly one carbon, exactly one chlorine, and at least one fluorine, which includes CCl2F2, CCl2F2S, and CCl2F3P
    • Searching for Cl2CF% returns no results.
  • Non-carbon-containing compounds: Atoms must be ordered alphabetically from Ac to Ge, followed by H(ydrogen), D(euterium), then T(ritium), then followed alphabetically by the remaining elements.
    • Searching for H2O%P returns a list of compounds with a formula containing exactly two hydrogen, at least one oxygen, and exactly one phosphorus, which includes H2O4P, H2O3P, H2O2P, and H2OP.
  • Sub-formulas, unlike molecular formulas, are not case-specific: searching for ClI% is identical to searching for CLi%.

NAMES of compounds may be entered as plain text. (e.g., 1-methylnaphthalene)

  • Though many synonyms are included, not all common names are included for each compound.
    • If a search for a relatively common compound returns no results, a sub-name search may be more effective.

SUB-NAME searches can be done with the % symbol substituting for any fragments.

  • A sub-name like cyclo%ol %ate could be used to find cyclohexanol trifluoroacetate.
  • More general sub-names like %-octanol could be used to find many differently substituted compounds.