Back to Search
Molecule
1-Chloro-3,5-Dimethylbenzene
CAS: 556-97-8 · C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 556-97-8
- Molecular Formula
- C8H9Cl
- Molecular Mass
- 140.61 g/mol
Identifiers
CAS Registry Number
556-97-8
SMILES
Cc1cc(C)cc(Cl)c1
InChI Key
FKKLHLZFSZGXBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
Names and Synonyms
- 1-Chloro-3,5-Dimethylbenzene Systematic Name
- Benzene, 1-chloro-3,5-dimethyl- Synonym
- m-Xylene, 5-chloro- Synonym
- 1-Chloro-3,5-dimethylbenzene Synonym
- 5-Chloro-m-xylene Synonym
- 5-Chloro-1,3-dimethylbenzene Synonym
- 3-Methyl-5-chlorotoluene Synonym
- 3,5-Dimethylchlorobenzene Synonym
- 5-Chloro-m-xylene Synonym
- 3,5-Dimethylphenyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.61 g/mol | CAS Common Chemistry |
| 140.613 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FKKLHLZFSZGXBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3,5-dimethylbenzene | 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 | 2.9568400000000015 | RDKit |
| 2.9568 | RDKit | |
| Molar Refractivity | 40.92600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.039277968 g/mol | RDKit |
| Boiling Point | 90 °C @ 3.5 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
Convert
Quick conversion
MW = 140.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl.
