Propionyl chloride

C3H5ClOCAS 79-03-892.52 g/mol

Open in Covalent MOL file
OCl
Acyl halide

Properties

Molecular formula
C3H5ClO
Molar mass
92.52 g/mol
Exact mass
92.0029 Da
Density
1.0646 g/mL (at 20 °C)
Melting point
−94 °C
Boiling point
80 °C
Flash point
12.2 °C
logP
1.16Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Corrosive (GHS05)

Harmonised EU classification (CLP Annex VI, index 607-093-00-2), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number
79-03-8
SMILES
CCC(=O)Cl
InChIKey
RZWZRACFZGVKFM-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.92 (q, J = 7.0 Hz, 2H), 1.21 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 173.7, 39.9, 9.1.
[M + H]+
[M + H]+ Calcd for C3H6ClO 93.0102
[M + Na]+
[M + Na]+ Calcd for C3H5ClNaO 114.9921
[M − H]−
[M − H]− Calcd for C3H4ClO 90.9956
Elemental analysis
Anal. Calcd for C3H5ClO: C, 38.95; H, 5.45.

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • Propanoyl chloride
  • Propionic acid chloride
  • Chloro ethyl ketone
  • NSC 83547
  • Propionoyl chloride
  • Prorionyl chloride
  • Ethyl chloroform

Work with Propionyl 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

Butyryl chloride141-75-352 % similar Malonyl chloride1663-67-850 % similar Succinyl chloride543-20-450 % similar Pentanoyl chloride638-29-948 % similar 2-Ethoxyacetyl chloride14077-58-846 % similar Hexanoyl chloride142-61-046 % similar Adipoyl chloride111-50-245 % similar Glutaryl chloride2873-74-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Epichlorohydrin106-89-8 Poly(epichlorohydrin)24969-06-0 (-)-Epichlorohydrin51594-55-9 (+)-Epichlorohydrin67843-74-7 Chloroacetone78-95-5

Elsewhere

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