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3-Chloro-2,2-Dimethylpropanol
CAS: 13401-56-4 | C5H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13401-56-4
Molecular Formula:
C5H11ClO
Molecular Weight:
122.595 g/mol
Names and Synonyms:
3-Chloro-2,2-Dimethylpropanol
1-Propanol, 3-chloro-2,2-dimethyl-
3-Chloro-2,2-dimethyl-1-propanol
3-Chloro-2,2-dimethylpropanol
NSC 245179
2,2-Dimethyl-3-chloropropan-1-ol
Identifiers:
SMILES:
CC(C)(CO)CCl
InChI:
InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.595 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.049842652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2437 | RDKit |
| molecular_mass | 122.60 g/mol | Legacy Database |
| cas-boiling-point | 78-80 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | ClCC(C)(C)CO None | Legacy Database |
| cas-inchi | InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CAZPRAORHCOIHC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35 °C None | Legacy Database |
| cas-name | 3-Chloro-2,2-dimethylpropanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.586799999999986 | RDKit |
