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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 Weight:
154.64 g/mol
Names and Synonyms:
1-Chloro-3-Phenylpropane
NSC 16939
3-Phenyl-1-chloropropane
1-Chloro-3-phenylpropane
γ-Chloropropylbenzene
3-Chloro-1-phenylpropane
γ-Phenylpropyl chloride
3-Phenylpropyl chloride
(3-Chloropropyl)benzene
Benzene, (3-chloropropyl)-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.64 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.054928032 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.8580000000000005 | RDKit |
| molecular_mass | 154.64 g/mol | Legacy Database | |
| cas-boiling-point | 219.5 °C | Legacy Database | |
| cas-canonical-smile | ClCCCC=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=XZBXAYCCBFTQHH-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-Chloro-3-phenylpropane | Legacy Database | |
| Molar | Molar Refractivity | 45.483000000000025 | RDKit |
