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Molecule
12-Chloro-5-Dodecyne
CAS: 42513-36-0 · C12H21Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42513-36-0
- Molecular Formula
- C12H21Cl
- Molecular Mass
- 200.75 g/mol
Identifiers
CAS Registry Number
42513-36-0
SMILES
CCCCC#CCCCCCCCl
InChI Key
DJJGBABLSKSRGV-UHFFFAOYSA-N
InChI
InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3
Names and Synonyms
- 12-Chloro-5-Dodecyne Synonym
- 5-Dodecyne, 12-chloro- Synonym
- 12-Chloro-5-dodecyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.75 g/mol | CAS Common Chemistry |
| 200.75299999999996 g/mol | RDKit | |
| 200.753 g/mol | RDKit | |
| Canonical SMILES | ClCCCCCCC#CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJJGBABLSKSRGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 12-Chloro-5-dodecyne | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.369300000000004 | RDKit |
| 4.3693 | RDKit | |
| Molar Refractivity | 61.106000000000044 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 200.133178352 g/mol | RDKit |
| Boiling Point | 92-93 °C @ 0.5 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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MW = 200.75 g/mol. Edit any field — others recompute live.
