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1,1,1-Trichloroethane
CAS: 71-55-6 | C2H3Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71-55-6
Molecular Formula:
C2H3Cl3
Molecular Mass:
133.41 g/mol
Names and Synonyms:
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
Cleanite
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
Key Properties
Boiling Point
74.0 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-30.4 °C
CAS Common Chemistry
Density
1.34 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 | 133.41 g/mol | CAS Common Chemistry |
| 133.405 g/mol | RDKit | |
| 131.930033136 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3376 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,1-Trichloroethane | CAS Common Chemistry |
| Boiling Point | 74.0 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30.4 °C | CAS Common Chemistry |
| Name | 1,1,1-Trichloroethane | 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 | 2.376500000000001 | RDKit |
| Molar Refractivity | 25.963999999999995 | RDKit |
