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Molecule
1-Phenylethyl Chloride
CAS: 672-65-1 · C8H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 672-65-1
- Molecular Formula
- C8H9Cl
- Molecular Mass
- 140.61 g/mol
Identifiers
CAS Registry Number
672-65-1
SMILES
CC(Cl)c1ccccc1
InChI Key
GTLWADFFABIGAE-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
Names and Synonyms
- 1-Phenylethyl Chloride Synonym
- Benzene, (1-chloroethyl)- Synonym
- Benzene, (α-chloroethyl)- Synonym
- (1-Chloroethyl)benzene Synonym
- α-Methylbenzyl chloride Synonym
- α-Phenylethyl chloride Synonym
- 1-Phenylethyl chloride Synonym
- α-Phenethyl chloride Synonym
- 1-Chloro-1-phenylethane Synonym
- (α-Chloroethyl)benzene Synonym
- 1-Phenyl-1-chloroethane Synonym
- 1-Phenethyl chloride Synonym
- α-Chloro-α-methyltoluene Synonym
- (±)-1-Phenylethyl chloride Synonym
- (RS)-Phenethyl chloride Synonym
- (±)-1-Chloro-1-phenylethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.61 g/mol | CAS Common Chemistry |
| 140.61299999999997 g/mol | RDKit | |
| 140.613 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0631 g/cm3 @ 20 °C | 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 |
| 2.9864 | RDKit | |
| Molar Refractivity | 40.71000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.039277968 g/mol | RDKit |
| Boiling Point | 85 °C @ 20 Torr | CAS Common Chemistry |
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 = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl.
