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3,4-Dichlorobenzyl Chloride
CAS: 102-47-6 | C7H5Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-47-6
Molecular Formula:
C7H5Cl3
Molecular Mass:
195.48 g/mol
Names and Synonyms:
3,4-Dichlorobenzyl Chloride
Benzene, 1,2-dichloro-4-(chloromethyl)-
Toluene, α,3,4-trichloro-
1,2-Dichloro-4-(chloromethyl)benzene
3,4-Dichlorobenzyl chloride
α,3,4-Trichlorotoluene
3,4-Dichlorophenylmethyl chloride
3,4,α-Trichlorotoluene
NSC 406893
3,4-Dichloro-1-(chloromethyl)benzene
4-Chloromethyl-1,2-dichlorobenzene
Identifiers:
SMILES:
ClCc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
Key Properties
Boiling Point
241 °C
CAS Common Chemistry
Melting Point
37.5 °C
CAS Common Chemistry
Density
1.41 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 | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4073 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YZIFVWOCPGPNHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | 3,4-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 |
