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1-Hydroxypyrene
CAS: 5315-79-7 | C16H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5315-79-7
Molecular Formula:
C16H10O
Molecular Mass:
218.25 g/mol
Names and Synonyms:
1-Hydroxypyrene
1-Pyrenol
1-Hydroxypyrene
3-Hydroxypyrene
3-Pyrenol
NSC 30968
Identifiers:
SMILES:
Oc1ccc2ccc3cccc4ccc1c2c34
InChI:
InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
Key Properties
Melting Point
180 °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 | 218.25 g/mol | CAS Common Chemistry |
| 218.255 g/mol | RDKit | |
| 218.07316494 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Hydroxypyrene | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H | CAS Common Chemistry |
| InChI Key | InChIKey=BIJNHUAPTJVVNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 1-Hydroxypyrene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.289600000000002 | RDKit |
| Molar Refractivity | 71.81080000000003 | RDKit |
