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Molecule
1-Chlorododecane
CAS: 112-52-7 · C12H25Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112-52-7
- Molecular Formula
- C12H25Cl
- Molecular Mass
- 204.78 g/mol
Identifiers
CAS Registry Number
112-52-7
SMILES
CCCCCCCCCCCCCl
InChI Key
YAYNEUUHHLGGAH-UHFFFAOYSA-N
InChI
InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
Names and Synonyms
- 1-Chlorododecane Systematic Name
- Dodecane, 1-chloro- Synonym
- 1-Chlorododecane Synonym
- Lauryl chloride Synonym
- Dodecyl chloride Synonym
- n-Dodecyl chloride Synonym
- 1-Dodecyl chloride Synonym
- n-Lauryl chloride Synonym
- NSC 57107 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.78 g/mol | CAS Common Chemistry |
| 204.78499999999997 g/mol | RDKit | |
| 204.785 g/mol | RDKit | |
| 204.782 g/mol | chempirical lib | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8673 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YAYNEUUHHLGGAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9.3 °C | CAS Common Chemistry |
| Name | 1-Chlorododecane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.146100000000005 | RDKit |
| 5.1461 | RDKit | |
| 5.49 | chempirical lib | |
| Molar Refractivity | 62.56400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 204.16447847999999 g/mol | RDKit |
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 = 204.78 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
