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Molecule
3,4-Dichlorotoluene
CAS: 95-75-0 · C7H6Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-75-0
- Molecular Formula
- C7H6Cl2
- Molecular Mass
- 161.03 g/mol
Identifiers
CAS Registry Number
95-75-0
SMILES
Cc1ccc(Cl)c(Cl)c1
InChI Key
WYUIWKFIFOJVKW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
Names and Synonyms
- 3,4-Dichlorotoluene Synonym
- Benzene, 1,2-dichloro-4-methyl- Synonym
- Toluene, 3,4-dichloro- Synonym
- 1,2-Dichloro-4-methylbenzene Synonym
- 3,4-Dichlorotoluene Synonym
- NSC 8765 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.03 g/mol | CAS Common Chemistry |
| 161.031 g/mol | RDKit | |
| 161.025 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2541 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 208.9 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYUIWKFIFOJVKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15.2 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorotoluene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.301820000000001 | RDKit |
| 3.3018 | RDKit | |
| Molar Refractivity | 41.19900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 159.984655552 g/mol | RDKit |
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 = 161.03 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2.
