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Molecule
1-Chloro-2,2-Dimethylpropane
CAS: 753-89-9 · C5H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 753-89-9
- Molecular Formula
- C5H11Cl
- Molecular Mass
- 106.60 g/mol
Identifiers
CAS Registry Number
753-89-9
SMILES
CC(C)(C)CCl
InChI Key
JEKYMVBQWWZVHO-UHFFFAOYSA-N
InChI
InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3
Names and Synonyms
- 1-Chloro-2,2-Dimethylpropane Systematic Name
- Propane, 1-chloro-2,2-dimethyl- Synonym
- 1-Chloro-2,2-dimethylpropane Synonym
- Neopentyl chloride Synonym
- 2,2-Dimethylpropyl chloride Synonym
- (Chloromethyl)trimethylmethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.60 g/mol | CAS Common Chemistry |
| 106.596 g/mol | RDKit | |
| 106.593 g/mol | chempirical lib | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8659 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 84.3 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEKYMVBQWWZVHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | 1-Chloro-2,2-dimethylpropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2713 | RDKit |
| Molar Refractivity | 30.174999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.05492803199999 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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140
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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 = 106.60 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11Cl.
