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Cycloheptatriene
CAS: 544-25-2 | C7H8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
544-25-2
Molecular Formula:
C7H8
Molecular Mass:
92.14 g/mol
Names and Synonyms:
Cycloheptatriene
1,3,5-Cycloheptatriene
Tropilidene
Tropiliden
Cycloheptatriene
Identifiers:
SMILES:
C1=CC=CCC=C1
InChI:
InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
Key Properties
Boiling Point
117 °C
CAS Common Chemistry
Melting Point
-79.5 °C
CAS Common Chemistry
Density
0.89 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 | 92.14 g/mol | CAS Common Chemistry |
| 92.14099999999999 g/mol | RDKit | |
| 92.062600256 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8876 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cycloheptatriene | CAS Common Chemistry |
| Boiling Point | 117 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC=CCC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CHVJITGCYZJHLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79.5 °C | CAS Common Chemistry |
| Name | Cycloheptatriene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0587 | RDKit |
| Molar Refractivity | 32.036999999999985 | RDKit |
