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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
Names and Synonyms:
1-Chloro-2,2-Dimethylpropane
Propane, 1-chloro-2,2-dimethyl-
1-Chloro-2,2-dimethylpropane
Neopentyl chloride
2,2-Dimethylpropyl chloride
(Chloromethyl)trimethylmethane
Identifiers:
SMILES:
CC(C)(C)CCl
InChI:
InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3
Key Properties
Boiling Point
84.3 °C
CAS Common Chemistry
Melting Point
-20 °C
CAS Common Chemistry
Density
0.87 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.60 g/mol | CAS Common Chemistry |
| 106.596 g/mol | RDKit | |
| 106.05492803199999 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8659 g/cm3 @ Temp: 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 | RDKit |
