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Α-Acetobromoglucose
CAS: 572-09-8 | C14H19BrO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
572-09-8
Molecular Formula:
C14H19BrO9
Molecular Mass:
411.20 g/mol
Names and Synonyms:
Α-Acetobromoglucose
α-D-Glucopyranosyl bromide, 2,3,4,6-tetraacetate
Glucopyranosyl bromide, tetraacetate, α-D-
α-D-Glucopyranosyl bromide, tetraacetate
α-Acetobromglucose
2,3,4,6-Tetraacetyl-α-D-glucopyranosyl bromide
Acetobromoglucose
Tetra-O-acetyl-α-D-glucopyranosyl bromide
α-Acetobromoglucose
2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl bromide
α-D-Glucosyl bromide tetraacetate
Acetobromglucose
Tetra-O-acetyl-α-D-glucopyranosyl bromide
Acetylbromoglucose
2,3,4,6-Tetra-O-acetyl-α-D-bromoglucopyranose
D-Acetobromoglucose
Acetobromo-D-glucose
Tetra-O-acetyl-α-D-glucosyl bromide
α-Bromoglucose tetraacetate
Acetobromo-α-D-glucose
α-D-Acetobromoglucose
1-Bromo-α-D-glucose tetraacetate
α-D-Bromotetraacetylglucose
2,3,4,6-Tetra-O-acetyl-1-α-bromo-D-glucopyranose
1-Bromo-2,3,4,6-tetra(O-acetyl)-α-D-pyranoglucose
α-D-Tetraacetylglucopyranosyl bromide
1-Bromo-1-deoxy-2,3,4,6-tetra-O-acetyl-α-D-glucopyranose
Identifiers:
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:
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
Key Properties
Boiling Point
0.125-30 °C @ Press: 5 x 10-4 Torr
CAS Common Chemistry
Melting Point
88.5 °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 | 411.20 g/mol | CAS Common Chemistry |
| 411.2010000000002 g/mol | RDKit | |
| 410.02124428799993 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 |
| Molar Refractivity | 80.88300000000004 | RDKit |
