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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
Names and Synonyms:
Lawsone
1,4-Naphthalenedione, 2-hydroxy-
1,4-Naphthoquinone, 2-hydroxy-
2-Hydroxy-1,4-naphthalenedione
C.I. 75480
C.I. Natural Orange 6
Flower of Paradise
Henna
Lawsone
Mehendi
Mendi
2-Hydroxy-1,4-naphthoquinone
2-Hydroxynaphthoquinone
Henna (dye)
Q 0
Pakarli
NSC 8625
1,4-Dihydro-1,4-dioxo-2-hydroxynaphthalene
NSC 27285
NSC 52500
Quino Power LSN
Quinoexter 2014
Quinoexter QE 2014
2-Hydroxy-1,4-dihydronaphthalene-1,4-dione
Identifiers:
SMILES:
O=C1C=C(O)C(=O)c2ccccc21
InChI:
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
Key Properties
Melting Point
195.5 °C (decomp)
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 | 174.15 g/mol | CAS Common Chemistry |
| 174.155 g/mol | RDKit | |
| 174.031694052 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 | RDKit |
