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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
Names and Synonyms:
Tert-Butyl Hypochlorite
Hypochlorous acid, 1,1-dimethylethyl ester
Hypochlorous acid, tert-butyl ester
tert-Butyl hypochlorite
1,1-Dimethylethyl hypochlorite
Identifiers:
SMILES:
CC(C)(C)OCl
InChI:
InChI=1S/C4H9ClO/c1-4(2,3)6-5/h1-3H3
Key Properties
Boiling Point
77.5 °C
CAS Common Chemistry
Density
0.96 g/cm³
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 | 108.57 g/mol | CAS Common Chemistry |
| 108.568 g/mol | RDKit | |
| 108.034192588 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9583 g/cm3 @ Temp: 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 |
| Molar Refractivity | 26.690999999999985 | RDKit |
