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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 Weight:
140.61299999999997 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
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 | 140.61299999999997 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 | 2 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 | 2.4679 | RDKit |
molecular_mass | 140.61 g/mol | Legacy Database |
density | 1.06 g/cm³ | Legacy Database |
cas-boiling-point | 197 °C None | Legacy Database |
cas-canonical-smile | ClCCC=1C=CC=CC1 None | Legacy Database |
cas-density | 1.0623 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 None | Legacy Database |
cas-inchi-key | InChIKey=MNNZINNZIQVULG-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 171.5 °C None | Legacy Database |
cas-name | Phenylethyl chloride None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 40.86600000000002 | RDKit |