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Α-D-Erythro-Pentofuranosyl Chloride, 2-Deoxy-, 3,5-Bis(4-Chlorobenzoate)
CAS: 21740-23-8 | C19H15Cl3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21740-23-8
Molecular Formula:
C19H15Cl3O5
Molecular Mass:
429.68 g/mol
Names and Synonyms:
Α-D-Erythro-Pentofuranosyl Chloride, 2-Deoxy-, 3,5-Bis(4-Chlorobenzoate)
α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, 3,5-bis(4-chlorobenzoate)
D-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(p-chlorobenzoate), α-
α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(4-chlorobenzoate)
Benzoic acid, p-chloro-, diester with 2-deoxy-α-D-erythro-pentofuranosyl chloride
2-Deoxy-3,5-di-O-(p-chlorobenzoyl)-α-D-erythro-pentofuranosyl chloride
2-Deoxy-3,5-di-O-(p-chlorobenzoyl)-α-D-ribofuranosyl chloride
1-Chloro-2-deoxy-3,5-O-bis(p-chlorobenzoyl)-α-D-erythro-pentofuranose
3,5-O-Bis(p-chlorobenzoyl)-2-deoxy-α-D-ribofuranosyl chloride
3,5-Bis(4-chlorobenzoyl)-2-deoxy-α-D-ribofuranosyl chloride
3,5-Di-O-(p-chlorobenzoyl)-2-deoxy-α-D-erythro-pentofuranosyl chloride
NSC 140594
Identifiers:
SMILES:
O=C(OC[C@H]1O[C@H](Cl)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C19H15Cl3O5/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)26-16)27-19(24)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17-/m0/s1
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 | 429.68 g/mol | CAS Common Chemistry |
| 429.683 g/mol | RDKit | |
| 427.99850662000006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(Cl)CC1OC(=O)C2=CC=C(Cl)C=C2)C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15Cl3O5/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)26-16)27-19(24)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEHCZULNFYDPPL-BBWFWOEESA-N | CAS Common Chemistry |
| Name | α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, 3,5-bis(4-chlorobenzoate) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| LogP | 4.729600000000003 | RDKit |
| Molar Refractivity | 101.52100000000002 | RDKit |
