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Molecule
Chloralose
CAS: 15879-93-3 · C8H11Cl3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15879-93-3
- Molecular Formula
- C8H11Cl3O6
- Molecular Mass
- 309.53 g/mol
Identifiers
CAS Registry Number
15879-93-3
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 Key
OJYGBLRPYBAHRT-IPQSZEQASA-N
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
Names and Synonyms
- Chloralose Synonym
- α-D-Glucofuranose, 1,2-O-[(1R)-2,2,2-trichloroethylidene]- Synonym
- Chloralose, α- Synonym
- α-D-Glucofuranose, 1,2-O-(2,2,2-trichloroethylidene)-, (R)- Synonym
- Chloralose Synonym
- Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv. Synonym
- 1,2-O-[(1R)-2,2,2-Trichloroethylidene]-α-D-glucofuranose Synonym
- Anhydroglucochloral Synonym
- α-Chloralose Synonym
- Somio Synonym
- AGC Synonym
- α-Monotrichloroethylidene-D-glucose Synonym
- Aphosal Synonym
- Chloralosane Synonym
- Dulcidor Synonym
- Glucochloral Synonym
- Kalmettumsomniferum Synonym
- Murex (carbohydrate) Synonym
- α-D-Chloralose Synonym
- Alfa 4 Synonym
- Alpha 4 Synonym
- Murex Synonym
- Glucochloralose Synonym
- Alphakil Synonym
- Dorcalm Synonym
- AGC (carbohydrate) Synonym
- α-Glucochloralose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.53 g/mol | CAS Common Chemistry |
| 309.52900000000005 g/mol | RDKit | |
| 309.529 g/mol | RDKit | |
| 309.52 g/mol | chempirical lib | |
| 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 |
| 88.38 Ų | RDKit | |
| LogP | -0.46290000000000026 | RDKit |
| -0.4629 | RDKit | |
| Molar Refractivity | 57.796400000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 307.962121112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 309.53 g/mol. Edit any field — others recompute live.
