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Molecule
5-Chlorovaleryl Chloride
CAS: 1575-61-7 · C5H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1575-61-7
- Molecular Formula
- C5H8Cl2O
- Molecular Mass
- 155.02 g/mol
Identifiers
CAS Registry Number
1575-61-7
SMILES
O=C(Cl)CCCCCl
InChI Key
SVNNWKWHLOJLOK-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Cl2O/c6-4-2-1-3-5(7)8/h1-4H2
Names and Synonyms
- 5-Chlorovaleryl Chloride Synonym
- Pentanoyl chloride, 5-chloro- Synonym
- Valeryl chloride, 5-chloro- Synonym
- 5-Chloropentanoyl chloride Synonym
- 5-Chlorovaleryl chloride Synonym
- 5-Chlorovaleroyl chloride Synonym
- NSC 84182 Synonym
- 5-Chlorovaleric acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.02 g/mol | CAS Common Chemistry |
| 155.024 g/mol | RDKit | |
| 155.018 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl2O/c6-4-2-1-3-5(7)8/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SVNNWKWHLOJLOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chlorovaleryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1609 | RDKit |
| Molar Refractivity | 35.431000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.995220236 g/mol | RDKit |
| Boiling Point | 56-58 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 155.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8Cl2O.
