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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 Weight:
140.613 g/mol
Names and Synonyms:
1-Chloro-3,5-Dimethylbenzene
3,5-Dimethylphenyl chloride
5-Chloro-m-xylene
3,5-Dimethylchlorobenzene
3-Methyl-5-chlorotoluene
5-Chloro-1,3-dimethylbenzene
5-Chloro-m-xylene
1-Chloro-3,5-dimethylbenzene
m-Xylene, 5-chloro-
Benzene, 1-chloro-3,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)cc(Cl)c1
InChI:
InChI=1S/C8H9Cl/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 140.61 g/mol | Legacy Database |
cas-boiling-point | 90 °C @ Press: 3.5 Torr None | Legacy Database |
cas-canonical-smile | ClC=1C=C(C=C(C1)C)C None | Legacy Database |
LogP | 2.9568400000000015 | RDKit |
cas-inchi | InChI=1S/C8H9Cl/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=FKKLHLZFSZGXBN-UHFFFAOYSA-N None | Legacy Database |
cas-name | 1-Chloro-3,5-dimethylbenzene None | Legacy Database |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 140.613 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 140.039277968 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 40.92600000000002 | RDKit |