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Molecule
4-Chlorotetrahydro-2H-Pyran
CAS: 1768-64-5 · C5H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1768-64-5
- Molecular Formula
- C5H9ClO
- Molecular Mass
- 120.58 g/mol
Identifiers
CAS Registry Number
1768-64-5
SMILES
ClC1CCOCC1
InChI Key
DHRSKOBIDIDMJZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2
Names and Synonyms
- 4-Chlorotetrahydro-2H-Pyran Synonym
- 2H-Pyran, 4-chlorotetrahydro- Synonym
- Pyran, 4-chlorotetrahydro- Synonym
- 4-Chlorotetrahydro-2H-pyran Synonym
- 4-Chlorotetrahydropyran Synonym
- 4-Chlorooxacyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.58 g/mol | CAS Common Chemistry |
| 120.57900000000001 g/mol | RDKit | |
| 120.579 g/mol | RDKit | |
| 120.576 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.120 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DHRSKOBIDIDMJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorotetrahydro-2H-pyran | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.4042000000000001 | RDKit |
| 1.4042 | RDKit | |
| Molar Refractivity | 29.69399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.034192588 g/mol | RDKit |
| Boiling Point | 46 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 120.58 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO.
