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Molecule
1-Chloro-4-Ethylbenzene
CAS: 622-98-0 · C8H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-98-0
- Molecular Formula
- C8H9Cl
- Molecular Mass
- 140.61 g/mol
Identifiers
CAS Registry Number
622-98-0
SMILES
CCc1ccc(Cl)cc1
InChI Key
GPOFSFLJOIAMSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
Names and Synonyms
- 1-Chloro-4-Ethylbenzene Synonym
- Benzene, 1-chloro-4-ethyl- Synonym
- 1-Chloro-4-ethylbenzene Synonym
- p-Chloroethylbenzene Synonym
- 4-Ethylchlorobenzene Synonym
- 4-Chloro-1-ethylbenzene Synonym
- 4-Chloroethylbenzene Synonym
- 4-Ethylphenyl chloride Synonym
- 1-Ethyl-4-chlorobenzene 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 | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0463 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 184.4 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPOFSFLJOIAMSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -62.6 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-ethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.902400000000001 | RDKit |
| 2.9024 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 40.83000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.039277968 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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Quick conversion
MW = 140.61 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl.
