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Molecule
Α-D-Erythro-Pentofuranosyl Chloride, 2-Deoxy-, 3,5-Bis(4-Chlorobenzoate)
CAS: 21740-23-8 · C19H15Cl3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21740-23-8
- Molecular Formula
- C19H15Cl3O5
- Molecular Mass
- 429.68 g/mol
Identifiers
CAS Registry Number
21740-23-8
SMILES
O=C(OC[C@H]1O[C@H](Cl)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI Key
QEHCZULNFYDPPL-BBWFWOEESA-N
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
Names and Synonyms
- Α-D-Erythro-Pentofuranosyl Chloride, 2-Deoxy-, 3,5-Bis(4-Chlorobenzoate) Synonym
- α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, 3,5-bis(4-chlorobenzoate) Synonym
- D-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(p-chlorobenzoate), α- Synonym
- α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(4-chlorobenzoate) Synonym
- Benzoic acid, p-chloro-, diester with 2-deoxy-α-D-erythro-pentofuranosyl chloride Synonym
- 2-Deoxy-3,5-di-O-(p-chlorobenzoyl)-α-D-erythro-pentofuranosyl chloride Synonym
- 2-Deoxy-3,5-di-O-(p-chlorobenzoyl)-α-D-ribofuranosyl chloride Synonym
- 1-Chloro-2-deoxy-3,5-O-bis(p-chlorobenzoyl)-α-D-erythro-pentofuranose Synonym
- 3,5-O-Bis(p-chlorobenzoyl)-2-deoxy-α-D-ribofuranosyl chloride Synonym
- 3,5-Bis(4-chlorobenzoyl)-2-deoxy-α-D-ribofuranosyl chloride Synonym
- 3,5-Di-O-(p-chlorobenzoyl)-2-deoxy-α-D-erythro-pentofuranosyl chloride Synonym
- NSC 140594 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.68 g/mol | CAS Common Chemistry |
| 429.683 g/mol | RDKit | |
| 429.674 g/mol | chempirical lib | |
| 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 |
| 61.83 Ų | RDKit | |
| LogP | 4.729600000000003 | RDKit |
| 4.7296 | RDKit | |
| 4.43 | chempirical lib | |
| Molar Refractivity | 101.52100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 427.99850662000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 429.68 g/mol. Edit any field — others recompute live.
