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Phenylethyl Chloride
CAS: 622-24-2 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-24-2
Molecular Formula:
C8H9Cl
Molecular Mass:
140.61 g/mol
Names and Synonyms:
Phenylethyl Chloride
Benzene, (2-chloroethyl)-
Benzene, (β-chloroethyl)-
(2-Chloroethyl)benzene
Phenethyl chloride
1-Chloro-2-phenylethane
β-Phenethyl chloride
2-Phenylethyl chloride
2-Phenyl-1-chloroethane
β-Phenylethyl chloride
(β-Chloroethyl)benzene
Phenylethyl chloride
NSC 27886
Identifiers:
SMILES:
ClCCc1ccccc1
InChI:
InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
197 °C
CAS Common Chemistry
Melting Point
171.5 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.61 g/mol | CAS Common Chemistry |
| 140.61299999999997 g/mol | RDKit | |
| 140.039277968 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0623 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 197 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MNNZINNZIQVULG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.5 °C | CAS Common Chemistry |
| Name | Phenylethyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4679 | RDKit |
| Molar Refractivity | 40.86600000000002 | RDKit |
