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Molecule
Chloral
CAS: 75-87-6 · C2HCl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-87-6
- Molecular Formula
- C2HCl3O
- Molecular Mass
- 147.39 g/mol
Identifiers
CAS Registry Number
75-87-6
SMILES
O=CC(Cl)(Cl)Cl
InChI Key
HFFLGKNGCAIQMO-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
Names and Synonyms
- Chloral Common Name
- Acetaldehyde, 2,2,2-trichloro- Synonym
- Chloral Synonym
- Acetaldehyde, trichloro- Synonym
- 2,2,2-Trichloroacetaldehyde Synonym
- Anhydrous chloral Synonym
- Trichloroacetaldehyde Synonym
- Trichloroethanal Synonym
- Grasex Synonym
- Sporotal 100 Synonym
- 2,2,2-Trichloroethanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.39 g/mol | CAS Common Chemistry |
| 147.388 g/mol | RDKit | |
| 147.379 g/mol | chempirical lib | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5121 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloral | CAS Common Chemistry |
| Canonical SMILES | O=CC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57.5 °C | CAS Common Chemistry |
| Name | Chloral | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5555 | RDKit |
| Molar Refractivity | 26.353999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 145.909297692 g/mol | RDKit |
| Boiling Point | 97.8 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 147.39 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
