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Cleanite
CAS: 71-55-6 | C2H3Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71-55-6
Molecular Formula:
C2H3Cl3
Molecular Weight:
133.405 g/mol
Names and Synonyms:
Cleanite
1,1,1-Trichloroethane
Ethane, 1,1,1-trichloro-
Chlorten
1,1,1-Trichloroethane
Chlorothene
Methylchloroform
α-Trichloroethane
Aerothene TT
Inhibisol
Trichloroethane
Chlorothene NU
Methyltrichloromethane
Chlorothene VG
Chlorotene
α-T
CF 2
ICI-CF 2
Trichloromethylmethane
1,1,1-Trichlorethane
Chlorothene SM
Ethana NU
Tafclean
Three One S
Three One A
HCC 140a
F 140a
Genklene LB
TCA
NSC 9367
Identifiers:
SMILES:
CC(Cl)(Cl)Cl
InChI:
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.41 g/mol | Legacy Database |
| density | 1.34 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,1,1-Trichloroethane None | Legacy Database |
| cas-boiling-point | 74.0 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClC(Cl)(Cl)C None | Legacy Database |
| cas-density | 1.3376 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -30.4 °C None | Legacy Database |
| cas-name | 1,1,1-Trichloroethane None | Legacy Database |
| wikipedia-name | 1,1,1-Trichloroethane None | Legacy Database |
| LogP | 2.376500000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.405 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.930033136 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.963999999999995 | RDKit |
