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1,1,1-Trichloro-2-Methyl-2-Propanol Hemihydrate
CAS: 6001-64-5 | C4H9Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6001-64-5
Molecular Formula:
C4H9Cl3O2
Molecular Mass:
195.47 g/mol
Names and Synonyms:
1,1,1-Trichloro-2-Methyl-2-Propanol Hemihydrate
2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1)
2-Propanol, 1,1,1-trichloro-2-methyl-, hemihydrate
1,1,1-Trichloro-2-methyl-2-propanol hemihydrate
Identifiers:
SMILES:
CC(C)(O)C(Cl)(Cl)Cl.O
InChI:
InChI=1S/C4H7Cl3O.H2O/c1-3(2,8)4(5,6)7;/h8H,1-2H3;1H2
Key Properties
Melting Point
78 °C
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 | 195.47 g/mol | CAS Common Chemistry |
| 195.47299999999998 g/mol | RDKit | |
| 193.966812568 g/mol | RDKit | |
| Canonical SMILES | ClC(Cl)(Cl)C(O)(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl3O.H2O/c1-3(2,8)4(5,6)7;/h8H,1-2H3;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OTDYCLGDCIBOKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.730000000000004 Ų | RDKit |
| LogP | 1.3028 | RDKit |
| Molar Refractivity | 40.20160000000001 | RDKit |
