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1-Chloro-3-Phenylpropane
CAS: 104-52-9 | C9H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-52-9
Molecular Formula:
C9H11Cl
Molecular Mass:
154.64 g/mol
Names and Synonyms:
1-Chloro-3-Phenylpropane
Benzene, (3-chloropropyl)-
(3-Chloropropyl)benzene
3-Phenylpropyl chloride
γ-Phenylpropyl chloride
3-Chloro-1-phenylpropane
γ-Chloropropylbenzene
1-Chloro-3-phenylpropane
3-Phenyl-1-chloropropane
NSC 16939
Identifiers:
SMILES:
ClCCCc1ccccc1
InChI:
InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Key Properties
Boiling Point
219.5 °C
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 | 154.64 g/mol | CAS Common Chemistry |
| 154.054928032 g/mol | RDKit | |
| Boiling Point | 219.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XZBXAYCCBFTQHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3-phenylpropane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8580000000000005 | RDKit |
| Molar Refractivity | 45.483000000000025 | RDKit |
