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9-Phenanthrenecarboxaldehyde
CAS: 4707-71-5 | C15H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4707-71-5
Molecular Formula:
C15H10O
Molecular Mass:
206.24 g/mol
Names and Synonyms:
9-Phenanthrenecarboxaldehyde
9-Phenanthrenecarboxaldehyde
9-Phenanthraldehyde
9-Phenanthrenaldehyde
9-Phenanthrenecarbaldehyde
9-Formylphenanthrene
NSC 1932
9-Phenanthridinecarboxaldehyde
Identifiers:
SMILES:
O=Cc1cc2ccccc2c2ccccc12
InChI:
InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H
Key Properties
Boiling Point
160-170 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
101 °C
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 | 206.24 g/mol | CAS Common Chemistry |
| 206.24399999999997 g/mol | RDKit | |
| 206.07316494 g/mol | RDKit | |
| Boiling Point | 160-170 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=QECIGCMPORCORE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | 9-Phenanthrenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.805500000000002 | RDKit |
| Molar Refractivity | 66.84150000000004 | RDKit |
