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Molecule
2-Oxiranecarboxylic Acid, 2-[6-(4-Chlorophenoxy)Hexyl]-, Sodium Salt (1:1), (2R)-
CAS: 828934-41-4 · C15H19ClNaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 828934-41-4
- Molecular Formula
- C15H19ClNaO4
- Molecular Mass
- 321.76 g/mol
Identifiers
CAS Registry Number
828934-41-4
SMILES
O=C(O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1.[Na]
InChI Key
ZUMIFLJZQDMWAU-XFULWGLBSA-N
InChI
InChI=1S/C15H19ClO4.Na/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;/h5-8H,1-4,9-11H2,(H,17,18);/t15-;/m1./s1
Names and Synonyms
- 2-Oxiranecarboxylic Acid, 2-[6-(4-Chlorophenoxy)Hexyl]-, Sodium Salt (1:1), (2R)- Synonym
- 2-Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, sodium salt (1:1), (2R)- Synonym
- Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, sodium salt, (2R)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.76 g/mol | CAS Common Chemistry |
| 321.7560000000001 g/mol | RDKit | |
| 321.756 g/mol | RDKit | |
| 322.761 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1(OC1)CCCCCCOC2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19ClO4.Na/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;/h5-8H,1-4,9-11H2,(H,17,18);/t15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUMIFLJZQDMWAU-XFULWGLBSA-N | CAS Common Chemistry |
| Name | 2-Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, sodium salt (1:1), (2R)- | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.06 Ų | RDKit |
| 55.76 Ų | chempirical lib | |
| LogP | 3.142100000000002 | RDKit |
| 3.1421 | RDKit | |
| Molar Refractivity | 82.10480000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 321.08695604800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 321.76 g/mol. Edit any field — others recompute live.
