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Molecule
9,10-Dihydrophenanthrene
CAS: 776-35-2 · C14H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 776-35-2
- Molecular Formula
- C14H12
- Molecular Mass
- 180.25 g/mol
Identifiers
CAS Registry Number
776-35-2
SMILES
c1ccc2c(c1)CCc1ccccc1-2
InChI Key
XXPBFNVKTVJZKF-UHFFFAOYSA-N
InChI
InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2
Names and Synonyms
- 9,10-Dihydrophenanthrene Synonym
- Phenanthrene, 9,10-dihydro- Synonym
- 9,10-Dihydrophenanthrene Synonym
- NSC 60018 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| Boiling Point | 168-169 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=3C=CC=CC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XXPBFNVKTVJZKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5 °C | CAS Common Chemistry |
| Name | 9,10-Dihydrophenanthrene | 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 | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.452200000000002 | RDKit |
| 3.4522 | RDKit | |
| Molar Refractivity | 59.28600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 180.093900384 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
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MW = 180.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12.
