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Molecule
Luminol
CAS: 521-31-3 · C8H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 521-31-3
- Molecular Formula
- C8H7N3O2
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
521-31-3
SMILES
Nc1cccc2c(O)nnc(O)c12
InChI Key
HWYHZTIRURJOHG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)
Names and Synonyms
- Luminol Common Name
- NSC 5064 Synonym
- 1,4-Phthalazinedione, 5-amino-2,3-dihydro- Synonym
- Diogenes reagent Synonym
- 5-Amino-2,3-dihydro-1,4-phthalazinedione Synonym
- 3-Aminophthalhydrazide Synonym
- 3-Aminophthalic acid hydrazide Synonym
- 3-Aminophthalic hydrazide Synonym
- Luminol Synonym
- 5-Amino-1,4-dihydroxyphthalazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.16299999999998 g/mol | RDKit | |
| 177.163 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.61 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Luminol | CAS Common Chemistry |
| Canonical SMILES | O=C1NNC(=O)C=2C(N)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HWYHZTIRURJOHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330.5 °C | CAS Common Chemistry |
| Name | Luminol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.26 Ų | RDKit |
| 91.2 Ų | chempirical lib | |
| LogP | 0.6231999999999998 | RDKit |
| 0.6232 | RDKit | |
| Molar Refractivity | 47.28 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 177.16 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O2.
