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Chloral
CAS: 75-87-6 | C2HCl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-87-6
Molecular Formula:
C2HCl3O
Molecular Weight:
147.388 g/mol
Names and Synonyms:
Chloral
2,2,2-Trichloroethanal
Sporotal 100
Grasex
Trichloroethanal
Trichloroacetaldehyde
Anhydrous chloral
2,2,2-Trichloroacetaldehyde
Acetaldehyde, trichloro-
Chloral
Acetaldehyde, 2,2,2-trichloro-
Identifiers:
SMILES:
O=CC(Cl)(Cl)Cl
InChI:
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.39 g/mol | Legacy Database |
| density | 1.51 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloral None | Legacy Database |
| cas-boiling-point | 97.8 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CC(Cl)(Cl)Cl None | Legacy Database |
| cas-density | 1.5121 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H None | Legacy Database |
| cas-inchi-key | InChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -57.5 °C None | Legacy Database |
| cas-name | Chloral None | Legacy Database |
| wikipedia-name | Chloral None | Legacy Database |
| LogP | 1.5555 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.388 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.909297692 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.353999999999996 | RDKit |
