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Α-Acetobromogalactose
CAS: 3068-32-4 | C14H19BrO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3068-32-4
Molecular Formula:
C14H19BrO9
Molecular Mass:
411.20 g/mol
Names and Synonyms:
Α-Acetobromogalactose
α-D-Galactopyranosyl bromide, 2,3,4,6-tetraacetate
α-D-Galactopyranosyl bromide, tetraacetate
Galactopyranosyl bromide, tetraacetate, α-D-
2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl bromide
α-D-Acetobromogalactose
Tetra-O-acetyl-α-D-galactopyranosyl bromide
α-Acetobromogalactose
Acetylbromogalactose
α-Bromotetraacetylgalactose
2,3,4,6-Tetraacetyl-α-D-galactosyl bromide
2,3,4,6-Tetra-O-acetyl-α-D-galactosyl bromide
2,3,4,6-Tetraacetyl-α-D-galactopyranosyl bromide
Acetobromo-α-D-galactose
Acetobromogalactose
1-α-Bromo-2,3,4,6-tetraacetyl-D-galactopyranose
Tetraacetyl-α-D-galactopyranosyl bromide
Tetra-O-acetyl-α-D-galactosyl bromide
1-Bromo-2,3,4,6-tetra-O-Acetyl-α-D-galactopyranose
2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl-1-bromide
(2R,3S,4S,5R,6R)-2-(Acetoxymethyl)-6-bromotetrahydro-2H-pyran-3,4,5-triyl triacetate
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
Melting Point
79-81 °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 | |
| 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-HTOAHKCRSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C | CAS Common Chemistry |
| Name | α-Acetobromogalactose | 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 |
