Adipoyl chloride

C6H8Cl2O2CAS 111-50-2183.03 g/mol

Open in Covalent MOL file
OClOCl
Acyl halide

Properties

Molecular formula
C6H8Cl2O2
Molar mass
183.03 g/mol
Exact mass
181.9901 Da
Melting point
262–264 °C
Boiling point
126 °C
logP
2.08Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Danger
Corrosive (GHS05)

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
111-50-2
SMILES
O=C(Cl)CCCCC(=O)Cl
InChIKey
PWAXUOGZOSVGBO-UHFFFAOYSA-N
InChI
InChI=1S/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.92 (t, J = 7.0 Hz, 4H), 1.62 (t, J = 7.0 Hz, 4H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 173.7, 46.8, 24.0.
[M + H]+
[M + H]+ Calcd for C6H9Cl2O2 182.9974
[M + Na]+
[M + Na]+ Calcd for C6H8Cl2NaO2 204.9794
[M − H]−
[M − H]− Calcd for C6H7Cl2O2 180.9829
Elemental analysis
Anal. Calcd for C6H8Cl2O2: C, 39.37; H, 4.41.

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Names and synonyms

8 names
  • Hexanedioyl dichloride
  • Adipic acid dichloride
  • Adipyl chloride
  • Adipoyl dichloride
  • 1,4-Bis(chlorocarbonyl)butane
  • Hexanedioic acid dichloride
  • Hexanedioic dichloride
  • Adipyl dichloride

Work with Adipoyl chloride

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Suberoyl chloride10027-07-393 % similar Sebacoyl chloride111-19-393 % similar Azelaoyl chloride123-98-893 % similar Glutaryl chloride2873-74-787 % similar 5-Chlorovaleryl chloride1575-61-774 % similar Succinyl chloride543-20-473 % similar Hexanoyl chloride142-61-070 % similar 5-Bromovaleryl chloride4509-90-470 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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