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Chlorobutanol
CAS: 57-15-8 | C4H7Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-15-8
Molecular Formula:
C4H7Cl3O
Molecular Mass:
177.46 g/mol
Names and Synonyms:
Chlorobutanol
2-Propanol, 1,1,1-trichloro-2-methyl-
1,1,1-Trichloro-2-methyl-2-propanol
Acetone chloroform
Anhydrous chlorobutanol
Chlorbutanol
Chlorbutol
Chloretone
Chlorobutanol
Clortran
Methaform
Sedaform
Trichloro-tert-butyl alcohol
1,1,1-Trichloro-tert-butyl alcohol
2-(Trichloromethyl)-2-propanol
β,β,β-Trichloro-tert-butyl alcohol
Acetonchloroform
Chloreton
Dentalone
Khloreton
Acetochlorone
Chlortran
2,2,2-Trichloro-1,1-dimethylethanol
Trichlorobutanol
Coliquifilm
NSC 44794
NSC 4596
NSC 5208
Identifiers:
SMILES:
CC(C)(O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
Key Properties
Boiling Point
167 °C
CAS Common Chemistry
Melting Point
97 °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 | 177.46 g/mol | CAS Common Chemistry |
| 177.458 g/mol | RDKit | |
| 175.956247884 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorobutanol | CAS Common Chemistry |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSASVXMJTNOKOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | Chlorobutanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.127500000000001 | RDKit |
| Molar Refractivity | 36.58780000000001 | RDKit |
