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Tert-Butyl Chloride
CAS: 507-20-0 | C4H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
507-20-0
Molecular Formula:
C4H9Cl
Molecular Mass:
92.57 g/mol
Names and Synonyms:
Tert-Butyl Chloride
Propane, 2-chloro-2-methyl-
2-Chloro-2-methylpropane
2-Chloroisobutane
Trimethylchloromethane
2-Methyl-2-propyl chloride
2-Methyl-2-chloropropane
Chlorotrimethylmethane
1,1-Dimethylethyl chloride
1-Chloro-1,1-dimethylethane
tert-Butyl chloride
NSC 6527
Identifiers:
SMILES:
CC(C)(C)Cl
InChI:
InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3
Key Properties
Boiling Point
50.9 °C
CAS Common Chemistry
Melting Point
-26 °C
CAS Common Chemistry
Density
0.85 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 | 92.57 g/mol | CAS Common Chemistry |
| 92.569 g/mol | RDKit | |
| 92.039277968 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8511 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_chloride | CAS Common Chemistry |
| Boiling Point | 50.9 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBRKLOOSMBRFMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | tert-Butyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0237 | RDKit |
| Molar Refractivity | 25.605999999999987 | RDKit |
