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Molecule
3,4-Dichlorobenzyl Chloride
CAS: 102-47-6 · C7H5Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-47-6
- Molecular Formula
- C7H5Cl3
- Molecular Mass
- 195.48 g/mol
Identifiers
CAS Registry Number
102-47-6
SMILES
ClCc1ccc(Cl)c(Cl)c1
InChI Key
YZIFVWOCPGPNHB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
Names and Synonyms
- 3,4-Dichlorobenzyl Chloride Synonym
- Benzene, 1,2-dichloro-4-(chloromethyl)- Synonym
- Toluene, α,3,4-trichloro- Synonym
- 1,2-Dichloro-4-(chloromethyl)benzene Synonym
- 3,4-Dichlorobenzyl chloride Synonym
- α,3,4-Trichlorotoluene Synonym
- 3,4-Dichlorophenylmethyl chloride Synonym
- 3,4,α-Trichlorotoluene Synonym
- NSC 406893 Synonym
- 3,4-Dichloro-1-(chloromethyl)benzene Synonym
- 4-Chloromethyl-1,2-dichlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.48 g/mol | CAS Common Chemistry |
| 195.476 g/mol | RDKit | |
| 195.467 g/mol | chempirical lib | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4073 g/cm3 @ 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 |
| 3.7322 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 46.01900000000001 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 195.48 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl3.
