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Chloralose
CAS: 15879-93-3 | C8H11Cl3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15879-93-3
Molecular Formula:
C8H11Cl3O6
Molecular Mass:
309.53 g/mol
Names and Synonyms:
Chloralose
α-D-Glucofuranose, 1,2-O-[(1R)-2,2,2-trichloroethylidene]-
Chloralose, α-
α-D-Glucofuranose, 1,2-O-(2,2,2-trichloroethylidene)-, (R)-
Chloralose
Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv.
1,2-O-[(1R)-2,2,2-Trichloroethylidene]-α-D-glucofuranose
Anhydroglucochloral
α-Chloralose
Somio
AGC
α-Monotrichloroethylidene-D-glucose
Aphosal
Chloralosane
Dulcidor
Glucochloral
Kalmettumsomniferum
Murex (carbohydrate)
α-D-Chloralose
Alfa 4
Alpha 4
Murex
Glucochloralose
Alphakil
Dorcalm
AGC (carbohydrate)
α-Glucochloralose
Identifiers:
SMILES:
OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O
InChI:
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1
Key Properties
Melting Point
182-184 °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 | 309.53 g/mol | CAS Common Chemistry |
| 309.52900000000005 g/mol | RDKit | |
| 307.962121112 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloralose | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C1OC2OC(C(O)CO)C(O)C2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OJYGBLRPYBAHRT-IPQSZEQASA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C | CAS Common Chemistry |
| Name | Chloralose | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.38000000000001 Ų | RDKit |
| LogP | -0.46290000000000026 | RDKit |
| Molar Refractivity | 57.796400000000034 | RDKit |
