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Molecule
1-Chloroheptane
CAS: 629-06-1 · C7H15Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-06-1
- Molecular Formula
- C7H15Cl
- Molecular Mass
- 134.65 g/mol
Identifiers
CAS Registry Number
629-06-1
SMILES
CCCCCCCCl
InChI Key
DZMDPHNGKBEVRE-UHFFFAOYSA-N
InChI
InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3
Names and Synonyms
- 1-Chloroheptane Synonym
- Heptane, 1-chloro- Synonym
- 1-Chloroheptane Synonym
- Heptyl chloride Synonym
- n-Heptyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.65 g/mol | CAS Common Chemistry |
| 134.647 g/mol | chempirical lib | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8741 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZMDPHNGKBEVRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -69.5 °C | CAS Common Chemistry |
| Name | 1-Chloroheptane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1956000000000016 | RDKit |
| 3.1956 | RDKit | |
| Molar Refractivity | 39.479000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.08622816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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.
External Resources
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MW = 134.65 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
