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1,3-Bis(Trichloromethyl)Benzene
CAS: 881-99-2 | C8H4Cl6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
881-99-2
Molecular Formula:
C8H4Cl6
Molecular Mass:
312.84 g/mol
Names and Synonyms:
1,3-Bis(Trichloromethyl)Benzene
Benzene, 1,3-bis(trichloromethyl)-
m-Xylene, α,α,α,α′,α′,α′-hexachloro-
1,3-Bis(trichloromethyl)benzene
α,α,α,α′,α′,α′-Hexachloro-m-xylene
m-Bis(trichloromethyl)benzene
3-(Trichloromethyl)benzotrichloride
NSC 41882
1,3-Di(trichloromethyl)benzene
Identifiers:
SMILES:
ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1
InChI:
InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
Key Properties
Boiling Point
113-116 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
41-42 °C
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 | 312.84 g/mol | CAS Common Chemistry |
| 312.83799999999997 g/mol | RDKit | |
| 309.844416208 g/mol | RDKit | |
| Boiling Point | 113-116 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C1=CC=CC(=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GGZIUXGYCNYNNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 1,3-Bis(trichloromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.340000000000002 | RDKit |
| Molar Refractivity | 64.91600000000001 | RDKit |
