Back to Search
Molecule
Phenylcyclopropane
CAS: 873-49-4 · C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 873-49-4
- Molecular Formula
- C9H10
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
873-49-4
SMILES
c1ccc(C2CC2)cc1
InChI Key
VFSFCYAQBIPUSL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2
Names and Synonyms
- Phenylcyclopropane Common Name
- Benzene, cyclopropyl- Synonym
- Cyclopropylbenzene Synonym
- Cyclopropane, phenyl- Synonym
- Phenylcyclopropane Synonym
- 1-Phenylcyclopropane Synonym
- NSC 3018 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17899999999997 g/mol | RDKit | |
| 118.179 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9449 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 173.6 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VFSFCYAQBIPUSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31 °C | CAS Common Chemistry |
| Name | Phenylcyclopropane | 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 | 2.564 | RDKit |
| Molar Refractivity | 38.417000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 118.07825032 g/mol | RDKit |
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
Convert
Quick conversion
MW = 118.18 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10.
