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Phenanthrene
CAS: 85-01-8 | C14H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-01-8
Molecular Formula:
C14H10
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Phenanthrene
Phenanthrene
Ravatite
[3]Helicene
NSC 26256
Identifiers:
SMILES:
c1ccc2c(c1)ccc1ccccc12
InChI:
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
Key Properties
Boiling Point
340 °C
CAS Common Chemistry
Melting Point
101 °C
CAS Common Chemistry
Density
0.98 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 | 178.23 g/mol | CAS Common Chemistry |
| 178.23399999999998 g/mol | RDKit | |
| 178.07825032 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9800 g/cm3 @ Temp: 4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenanthrene | CAS Common Chemistry |
| Boiling Point | 340 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=YNPNZTXNASCQKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Phenanthrene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.993000000000002 | RDKit |
| Molar Refractivity | 61.454000000000036 | RDKit |
