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4-Chloro-1,2-Dimethylbenzene
CAS: 615-60-1 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-60-1
Molecular Formula:
C8H9Cl
Molecular Weight:
140.613 g/mol
Names and Synonyms:
4-Chloro-1,2-Dimethylbenzene
3,4-Dimethylphenyl chloride
1,2-Dimethyl-4-chlorobenzene
p-Chloro-o-xylene
3,4-Dimethylchlorobenzene
1-Chloro-3,4-dimethylbenzene
4-Chloro-o-xylene
4-Chloro-1,2-dimethylbenzene
o-Xylene, 4-chloro-
Benzene, 4-chloro-1,2-dimethyl-
Identifiers:
SMILES:
Cc1ccc(Cl)cc1C
InChI:
InChI=1S/C8H9Cl/c1-6-3-4-8(9)5-7(6)2/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
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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.9568400000000015 | RDKit |
molecular_mass | 140.61 g/mol | Legacy Database |
cas-boiling-point | 194 °C None | Legacy Database |
cas-canonical-smile | ClC1=CC=C(C(=C1)C)C None | Legacy Database |
cas-inchi | InChI=1S/C8H9Cl/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=HNQLMBJUMVLFCF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -6 °C None | Legacy Database |
cas-name | 4-Chloro-1,2-dimethylbenzene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 40.92600000000002 | RDKit |