Back to Search
2,5-Dichlorobenzyl Chloride
CAS: 2745-49-5 | C7H5Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2745-49-5
Molecular Formula:
C7H5Cl3
Molecular Mass:
195.48 g/mol
Names and Synonyms:
2,5-Dichlorobenzyl Chloride
Benzene, 1,4-dichloro-2-(chloromethyl)-
Toluene, α,2,5-trichloro-
1,4-Dichloro-2-(chloromethyl)benzene
2,5-Dichlorobenzyl chloride
(2,5-Dichlorophenyl)methyl chloride
Identifiers:
SMILES:
ClCc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C7H5Cl3/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
Key Properties
Boiling Point
102 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.30 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 |
| 195.476 g/mol | RDKit | |
| 193.9456832 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3048 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Cl)C(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OMZINLIPPVNUOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dichlorobenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.7322000000000015 | RDKit |
| Molar Refractivity | 46.01900000000001 | RDKit |
