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1-Phenylethyl Chloride
CAS: 672-65-1 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
672-65-1
Molecular Formula:
C8H9Cl
Molecular Mass:
140.61 g/mol
Names and Synonyms:
1-Phenylethyl Chloride
Benzene, (1-chloroethyl)-
Benzene, (α-chloroethyl)-
(1-Chloroethyl)benzene
α-Methylbenzyl chloride
α-Phenylethyl chloride
1-Phenylethyl chloride
α-Phenethyl chloride
1-Chloro-1-phenylethane
(α-Chloroethyl)benzene
1-Phenyl-1-chloroethane
1-Phenethyl chloride
α-Chloro-α-methyltoluene
(±)-1-Phenylethyl chloride
(RS)-Phenethyl chloride
(±)-1-Chloro-1-phenylethane
Identifiers:
SMILES:
CC(Cl)c1ccccc1
InChI:
InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
Key Properties
Boiling Point
85 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
46-47 °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 |
| 1.0631 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 85 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTLWADFFABIGAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 1-Phenylethyl chloride | 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 | 2.9864000000000015 | RDKit |
| Molar Refractivity | 40.71000000000002 | RDKit |
