Back to Search
Molecule
Chloral Hydrate
CAS: 302-17-0 · C2H3Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 302-17-0
- Molecular Formula
- C2H3Cl3O2
- Molecular Mass
- 165.40 g/mol
Identifiers
CAS Registry Number
302-17-0
SMILES
OC(O)C(Cl)(Cl)Cl
InChI Key
RNFNDJAIBTYOQL-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
Names and Synonyms
- Chloral Hydrate Synonym
- 1,1-Ethanediol, 2,2,2-trichloro- Synonym
- Chloral hydrate Synonym
- 2,2,2-Trichloro-1,1-ethanediol Synonym
- Chloral, monohydrate Synonym
- Trichloroacetaldehyde hydrate Synonym
- Trawotox Synonym
- Bi 3411 Synonym
- Trichloroacetaldehyde monohydrate Synonym
- Noctec Synonym
- Nycton Synonym
- Somnos Synonym
- Lorinal Synonym
- Chloraldurat Synonym
- 1,1,1-Trichloro-2,2-dihydroxyethane Synonym
- Dormal Synonym
- Phaldrone Synonym
- Rectules Synonym
- Hydral Synonym
- Nycoton Synonym
- SK Chloral hydrate Synonym
- Escre Synonym
- NSC 3210 Synonym
- Fagron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.40 g/mol | CAS Common Chemistry |
| 165.403 g/mol | RDKit | |
| 165.394 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloral_hydrate | CAS Common Chemistry |
| Boiling Point | 98 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RNFNDJAIBTYOQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | Chloral hydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.6672999999999998 | RDKit |
| 0.6673 | RDKit | |
| Molar Refractivity | 28.515599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.919862376 g/mol | RDKit |
| Density | 2 x 10-6 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 165.40 g/mol. Edit any field — others recompute live.
