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Molecule
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 Mass
- 122.60 g/mol
Identifiers
CAS Registry Number
13401-56-4
SMILES
CC(C)(CO)CCl
InChI Key
CAZPRAORHCOIHC-UHFFFAOYSA-N
InChI
InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
Names and Synonyms
- 3-Chloro-2,2-Dimethylpropanol Synonym
- 1-Propanol, 3-chloro-2,2-dimethyl- Synonym
- 3-Chloro-2,2-dimethyl-1-propanol Synonym
- 3-Chloro-2,2-dimethylpropanol Synonym
- NSC 245179 Synonym
- 2,2-Dimethyl-3-chloropropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.60 g/mol | CAS Common Chemistry |
| 122.595 g/mol | RDKit | |
| 122.592 g/mol | chempirical lib | |
| Canonical SMILES | ClCC(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CAZPRAORHCOIHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 3-Chloro-2,2-dimethylpropanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.2437 | RDKit |
| Molar Refractivity | 31.586799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.049842652 g/mol | RDKit |
| Boiling Point | 78-80 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 122.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11ClO.
