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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
Names and Synonyms:
Chloral Hydrate
1,1-Ethanediol, 2,2,2-trichloro-
Chloral hydrate
2,2,2-Trichloro-1,1-ethanediol
Chloral, monohydrate
Trichloroacetaldehyde hydrate
Trawotox
Bi 3411
Trichloroacetaldehyde monohydrate
Noctec
Nycton
Somnos
Lorinal
Chloraldurat
1,1,1-Trichloro-2,2-dihydroxyethane
Dormal
Phaldrone
Rectules
Hydral
Nycoton
SK Chloral hydrate
Escre
NSC 3210
Fagron
Identifiers:
SMILES:
OC(O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
Key Properties
Boiling Point
98 °C
CAS Common Chemistry
Melting Point
57 °C
CAS Common Chemistry
Density
2 x 10-6 g/cm3 @ Temp: 20 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.40 g/mol | CAS Common Chemistry |
| 165.403 g/mol | RDKit | |
| 163.919862376 g/mol | RDKit | |
| 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 |
| Density | 2 x 10-6 g/cm3 @ Temp: 20 °C | 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 |
| Molar Refractivity | 28.515599999999996 | RDKit |
