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Molecule
Lawsone
CAS: 83-72-7 · C10H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-72-7
- Molecular Formula
- C10H6O3
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
83-72-7
SMILES
O=C1C=C(O)C(=O)c2ccccc21
InChI Key
CSFWPUWCSPOLJW-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
Names and Synonyms
- Lawsone Synonym
- 1,4-Naphthalenedione, 2-hydroxy- Synonym
- 1,4-Naphthoquinone, 2-hydroxy- Synonym
- 2-Hydroxy-1,4-naphthalenedione Synonym
- C.I. 75480 Synonym
- C.I. Natural Orange 6 Synonym
- Flower of Paradise Synonym
- Henna Synonym
- Lawsone Synonym
- Mehendi Synonym
- Mendi Synonym
- 2-Hydroxy-1,4-naphthoquinone Synonym
- 2-Hydroxynaphthoquinone Synonym
- Henna (dye) Synonym
- Q 0 Synonym
- Pakarli Synonym
- NSC 8625 Synonym
- 1,4-Dihydro-1,4-dioxo-2-hydroxynaphthalene Synonym
- NSC 27285 Synonym
- NSC 52500 Synonym
- Quino Power LSN Synonym
- Quinoexter 2014 Synonym
- Quinoexter QE 2014 Synonym
- 2-Hydroxy-1,4-dihydronaphthalene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.155 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lawsone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(O)C(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=CSFWPUWCSPOLJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195.5 °C (decomp) | CAS Common Chemistry |
| Name | 2-Hydroxy-1,4-naphthoquinone | CAS Common Chemistry |
| Lawsone | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.5075 | RDKit |
| Molar Refractivity | 45.81480000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.031694052 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 |
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200 ppm
180
160
140
120
100
80
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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 = 174.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6O3.
