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Molecule
Α-Acetobromoglucose
CAS: 572-09-8 · C14H19BrO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 572-09-8
- Molecular Formula
- C14H19BrO9
- Molecular Mass
- 411.20 g/mol
Identifiers
CAS Registry Number
572-09-8
SMILES
CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
CYAYKKUWALRRPA-RGDJUOJXSA-N
InChI
InChI=1S/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
Names and Synonyms
- Α-Acetobromoglucose Synonym
- α-D-Glucopyranosyl bromide, 2,3,4,6-tetraacetate Synonym
- Glucopyranosyl bromide, tetraacetate, α-D- Synonym
- α-D-Glucopyranosyl bromide, tetraacetate Synonym
- α-Acetobromglucose Synonym
- 2,3,4,6-Tetraacetyl-α-D-glucopyranosyl bromide Synonym
- Acetobromoglucose Synonym
- Tetra-O-acetyl-α-D-glucopyranosyl bromide Synonym
- α-Acetobromoglucose Synonym
- 2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl bromide Synonym
- α-D-Glucosyl bromide tetraacetate Synonym
- Acetobromglucose Synonym
- Tetra-O-acetyl-α-D-glucopyranosyl bromide Synonym
- Acetylbromoglucose Synonym
- 2,3,4,6-Tetra-O-acetyl-α-D-bromoglucopyranose Synonym
- D-Acetobromoglucose Synonym
- Acetobromo-D-glucose Synonym
- Tetra-O-acetyl-α-D-glucosyl bromide Synonym
- α-Bromoglucose tetraacetate Synonym
- Acetobromo-α-D-glucose Synonym
- α-D-Acetobromoglucose Synonym
- 1-Bromo-α-D-glucose tetraacetate Synonym
- α-D-Bromotetraacetylglucose Synonym
- 2,3,4,6-Tetra-O-acetyl-1-α-bromo-D-glucopyranose Synonym
- 1-Bromo-2,3,4,6-tetra(O-acetyl)-α-D-pyranoglucose Synonym
- α-D-Tetraacetylglucopyranosyl bromide Synonym
- 1-Bromo-1-deoxy-2,3,4,6-tetra-O-acetyl-α-D-glucopyranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.20 g/mol | CAS Common Chemistry |
| 411.2010000000002 g/mol | RDKit | |
| 411.201 g/mol | RDKit | |
| Boiling Point | 0.125-30 °C @ Press: 5 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1OC(Br)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYAYKKUWALRRPA-RGDJUOJXSA-N | CAS Common Chemistry |
| Melting Point | 88.5 °C | CAS Common Chemistry |
| Name | α-Acetobromoglucose | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | 0.4643999999999997 | RDKit |
| 0.4644 | RDKit | |
| Molar Refractivity | 80.88300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 410.02124428799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 411.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19BrO9.
