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Molecule
1-Cyclopropylnaphthalene
CAS: 25033-19-6 · C13H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25033-19-6
- Molecular Formula
- C13H12
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
25033-19-6
SMILES
c1ccc2c(C3CC3)cccc2c1
InChI Key
VZZBXOLWBXJHEK-UHFFFAOYSA-N
InChI
InChI=1S/C13H12/c1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11/h1-7,11H,8-9H2
Names and Synonyms
- 1-Cyclopropylnaphthalene Systematic Name
- Naphthalene, 1-cyclopropyl- Synonym
- 1-Cyclopropylnaphthalene Synonym
- 1-Naphthylcyclopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.239 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0515 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=C2C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12/c1-2-6-12-10(4-1)5-3-7-13(12)11-8-9-11/h1-7,11H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VZZBXOLWBXJHEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclopropylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.717200000000002 | RDKit |
| 3.7172 | RDKit | |
| Molar Refractivity | 55.92300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 168.093900384 g/mol | RDKit |
| Boiling Point | 152-154 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 168.24 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12.
