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Molecule
1-Chloro-3-Phenylpropane
CAS: 104-52-9 · C9H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-52-9
- Molecular Formula
- C9H11Cl
- Molecular Mass
- 154.64 g/mol
Identifiers
CAS Registry Number
104-52-9
SMILES
ClCCCc1ccccc1
InChI Key
XZBXAYCCBFTQHH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Names and Synonyms
- 1-Chloro-3-Phenylpropane Systematic Name
- Benzene, (3-chloropropyl)- Synonym
- (3-Chloropropyl)benzene Synonym
- 3-Phenylpropyl chloride Synonym
- γ-Phenylpropyl chloride Synonym
- 3-Chloro-1-phenylpropane Synonym
- γ-Chloropropylbenzene Synonym
- 1-Chloro-3-phenylpropane Synonym
- 3-Phenyl-1-chloropropane Synonym
- NSC 16939 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.64 g/mol | CAS Common Chemistry |
| 154.637 g/mol | chempirical lib | |
| 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 |
| 2.858 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 45.483000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 154.054928032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 154.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Cl.
