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Molecule
Tert-Butyl Hypochlorite
CAS: 507-40-4 · C4H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 507-40-4
- Molecular Formula
- C4H9ClO
- Molecular Mass
- 108.57 g/mol
Identifiers
CAS Registry Number
507-40-4
SMILES
CC(C)(C)OCl
InChI Key
IXZDIALLLMRYOU-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
Names and Synonyms
- Tert-Butyl Hypochlorite Synonym
- Hypochlorous acid, 1,1-dimethylethyl ester Synonym
- Hypochlorous acid, tert-butyl ester Synonym
- tert-Butyl hypochlorite Synonym
- 1,1-Dimethylethyl hypochlorite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.57 g/mol | CAS Common Chemistry |
| 108.568 g/mol | RDKit | |
| 108.565 g/mol | chempirical lib | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9583 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_hypochlorite | CAS Common Chemistry |
| Boiling Point | 77.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClOC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXZDIALLLMRYOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl hypochlorite | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.9553 | RDKit |
| 2.08 | chempirical lib | |
| Molar Refractivity | 26.690999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 108.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 108.57 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9ClO.
