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Molecule
1-Chlorohexane
CAS: 544-10-5 · C6H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 544-10-5
- Molecular Formula
- C6H13Cl
- Molecular Mass
- 120.62 g/mol
Identifiers
CAS Registry Number
544-10-5
SMILES
CCCCCCCl
InChI Key
MLRVZFYXUZQSRU-UHFFFAOYSA-N
InChI
InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
Names and Synonyms
- 1-Chlorohexane Systematic Name
- Hexane, 1-chloro- Synonym
- 1-Chlorohexane Synonym
- Hexyl chloride Synonym
- n-Hexyl chloride Synonym
- 1-Hexyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.62 g/mol | CAS Common Chemistry |
| 120.623 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8759 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLRVZFYXUZQSRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -94 °C | CAS Common Chemistry |
| Name | 1-Chlorohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.805500000000001 | RDKit |
| 2.8055 | RDKit | |
| Molar Refractivity | 34.861999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.07057809599999 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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120
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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 = 120.62 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Cl.
