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Molecule
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
Identifiers
CAS Registry Number
98-07-7
SMILES
ClC(Cl)(Cl)c1ccccc1
InChI Key
XEMRAKSQROQPBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Benzotrichloride Common Name
- Benzene, (trichloromethyl)- Synonym
- Toluene, α,α,α-trichloro- Synonym
- (Trichloromethyl)benzene Synonym
- Benzenyl trichloride Synonym
- Benzotrichloride Synonym
- Benzylidyne chloride Synonym
- Phenylchloroform Synonym
- Toluene trichloride Synonym
- α,α,α-Trichlorotoluene Synonym
- ω,ω,ω-Trichlorotoluene Synonym
- Benzenyl chloride Synonym
- Benzyl trichloride Synonym
- Phenyltrichloromethane Synonym
- 1-(Trichloromethyl)benzene Synonym
- Trichlorophenylmethane Synonym
- NSC 14663 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.48 g/mol | CAS Common Chemistry |
| 195.47600000000003 g/mol | RDKit | |
| 195.476 g/mol | RDKit | |
| 195.467 g/mol | chempirical lib | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3756 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzotrichloride | 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 |
| 3.5133 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 45.679000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 193.9456832 g/mol | RDKit |
| Boiling Point | 105 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.48 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl3.
