Back to Search
Molecule
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
Identifiers
CAS Registry Number
5315-79-7
SMILES
Oc1ccc2ccc3cccc4ccc1c2c34
InChI Key
BIJNHUAPTJVVNQ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Hydroxypyrene Synonym
- 1-Pyrenol Synonym
- 1-Hydroxypyrene Synonym
- 3-Hydroxypyrene Synonym
- 3-Pyrenol Synonym
- NSC 30968 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.25 g/mol | CAS Common Chemistry |
| 218.255 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 |
| 4.2896 | RDKit | |
| Molar Refractivity | 71.81080000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.07316494 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
Convert
Quick conversion
MW = 218.25 g/mol. Edit any field — others recompute live.
