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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
Names and Synonyms:
Phenylcyclopropane
Benzene, cyclopropyl-
Cyclopropylbenzene
Cyclopropane, phenyl-
Phenylcyclopropane
1-Phenylcyclopropane
NSC 3018
Identifiers:
SMILES:
c1ccc(C2CC2)cc1
InChI:
InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2
Key Properties
Boiling Point
173.6 °C
CAS Common Chemistry
Melting Point
-31 °C
CAS Common Chemistry
Density
0.94 g/cm³
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 | 118.18 g/mol | CAS Common Chemistry |
| 118.17899999999997 g/mol | RDKit | |
| 118.07825032 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9449 g/cm3 @ Temp: 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 | RDKit |
