chempirical

1-Bromodocosane

C22H45BrCAS 6938-66-5389.51 g/mol

Open in Covalent MOL file
Br
Alkyl halide

Properties

Molecular formula
C22H45Br
Molar mass
389.51 g/mol
Exact mass
388.2705 Da
Melting point
44 °C
Boiling point
225 °C (at 0.8 Torr)
logP
9.20Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
20

Identifiers

CAS number
6938-66-5
SMILES
CCCCCCCCCCCCCCCCCCCCCCBr
InChIKey
QYOXLKAKUAASNA-UHFFFAOYSA-N
InChI
InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3

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Names and synonyms

5 names
  • Docosane, 1-bromo-
  • Docosyl bromide
  • Behenyl bromide
  • NSC 53991
  • S 71281

Work with 1-Bromodocosane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Bromohexane111-25-1100 % similar 1-Bromooctane111-83-1100 % similar 1-Bromodecane112-29-8100 % similar 1-Bromotetradecane112-71-0100 % similar 1-Bromohexadecane112-82-3100 % similar 1-Bromooctadecane112-89-0100 % similar 1-Bromoheptadecane3508-00-7100 % similar 1-Bromoeicosane4276-49-7100 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook