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Molecule
1,1,1-Trichloro-2-Methyl-2-Propanol Hemihydrate
CAS: 6001-64-5 · C4H9Cl3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6001-64-5
- Molecular Formula
- C4H9Cl3O2
- Molecular Mass
- 195.47 g/mol
Identifiers
CAS Registry Number
6001-64-5
SMILES
CC(C)(O)C(Cl)(Cl)Cl.O
InChI Key
OTDYCLGDCIBOKV-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Cl3O.H2O/c1-3(2,8)4(5,6)7;/h8H,1-2H3;1H2
Names and Synonyms
- 1,1,1-Trichloro-2-Methyl-2-Propanol Hemihydrate Synonym
- 2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1) Synonym
- 2-Propanol, 1,1,1-trichloro-2-methyl-, hemihydrate Synonym
- 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.47 g/mol | CAS Common Chemistry |
| 195.47299999999998 g/mol | RDKit | |
| 195.473 g/mol | RDKit | |
| 195.464 g/mol | chempirical lib | |
| 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 |
| 51.73 Ų | RDKit | |
| LogP | 1.3028 | RDKit |
| Molar Refractivity | 40.20160000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 193.966812568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 195.47 g/mol. Edit any field — others recompute live.
