chempirical

Butylchloral

C4H5Cl3OCAS 76-36-8175.43 g/mol

Open in Covalent MOL file
OClClCl
AldehydeAlkyl halide

Properties

Molecular formula
C4H5Cl3O
Molar mass
175.43 g/mol
Exact mass
173.9406 Da
logP
1.99Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
76-36-8
SMILES
CC(C(C=O)(Cl)Cl)Cl
InChIKey
OXVISHZELPRKFQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5Cl3O/c1-3(5)4(6,7)2-8/h2-3H,1H3

Weigh it out

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Names and synonyms

16 names · show all
  • 2,2,3-Trichlorobutanal
  • Butyrchloral
  • Crotonchloral
  • Butyraldehyde, 2,2,3-trichloro-
  • Alpha,alpha,beta-Trichloro-n-butyraldehyde
  • Anhydrous butylchloral
  • Butanal, 2,2,3-trichloro-
  • 2,2,3-Trichlorobutyraldehyde
  • .Alpha.,.alpha.,.beta.-Trichloro-n-butyraldehyde
  • Alpha,alpha,beta-Trichlorobutyraldehyde
  • n-Butyraldehyde, alpha,alpha,beta-trichloro-
  • Trichlorbutyraldehyd
  • 2,3-Trichlorobutanal
  • Starbld0035061
  • Butanal,2,3-trichloro-
  • 2,3-Trichlorobutyraldehyde

Reactions

Work with Butylchloral

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

Chloral75-87-635 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook