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Molecule
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
Identifiers
CAS Registry Number
57-15-8
SMILES
CC(C)(O)C(Cl)(Cl)Cl
InChI Key
OSASVXMJTNOKOY-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
Names and Synonyms
- Chlorobutanol Synonym
- 2-Propanol, 1,1,1-trichloro-2-methyl- Synonym
- 1,1,1-Trichloro-2-methyl-2-propanol Synonym
- Acetone chloroform Synonym
- Anhydrous chlorobutanol Synonym
- Chlorbutanol Synonym
- Chlorbutol Synonym
- Chloretone Synonym
- Chlorobutanol Synonym
- Clortran Synonym
- Methaform Synonym
- Sedaform Synonym
- Trichloro-tert-butyl alcohol Synonym
- 1,1,1-Trichloro-tert-butyl alcohol Synonym
- 2-(Trichloromethyl)-2-propanol Synonym
- β,β,β-Trichloro-tert-butyl alcohol Synonym
- Acetonchloroform Synonym
- Chloreton Synonym
- Dentalone Synonym
- Khloreton Synonym
- Acetochlorone Synonym
- Chlortran Synonym
- 2,2,2-Trichloro-1,1-dimethylethanol Synonym
- Trichlorobutanol Synonym
- Coliquifilm Synonym
- NSC 44794 Synonym
- NSC 4596 Synonym
- NSC 5208 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.46 g/mol | CAS Common Chemistry |
| 177.458 g/mol | RDKit | |
| 177.449 g/mol | chempirical lib | |
| 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 |
| 2.1275 | RDKit | |
| Molar Refractivity | 36.58780000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 175.956247884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 177.46 g/mol. Edit any field — others recompute live.
