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Benzotrichloride
CAS: 98-07-7 | C7H5Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-07-7
Molecular Formula:
C7H5Cl3
Molecular Mass:
195.48 g/mol
Names and Synonyms:
Benzotrichloride
Benzene, (trichloromethyl)-
Toluene, α,α,α-trichloro-
(Trichloromethyl)benzene
Benzenyl trichloride
Benzotrichloride
Benzylidyne chloride
Phenylchloroform
Toluene trichloride
α,α,α-Trichlorotoluene
ω,ω,ω-Trichlorotoluene
Benzenyl chloride
Benzyl trichloride
Phenyltrichloromethane
1-(Trichloromethyl)benzene
Trichlorophenylmethane
NSC 14663
Identifiers:
SMILES:
ClC(Cl)(Cl)c1ccccc1
InChI:
InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
105 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
-5.0 °C
CAS Common Chemistry
Density
1.38 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 | 195.48 g/mol | CAS Common Chemistry |
| 195.47600000000003 g/mol | RDKit | |
| 193.9456832 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3756 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzotrichloride | CAS Common Chemistry |
| Boiling Point | 105 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=XEMRAKSQROQPBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5.0 °C | CAS Common Chemistry |
| Name | Benzotrichloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.513300000000002 | RDKit |
| Molar Refractivity | 45.679000000000016 | RDKit |
