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Molecule
Ninhydrin
CAS: 485-47-2 · C9H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 485-47-2
- Molecular Formula
- C9H6O4
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
485-47-2
SMILES
O=C1c2ccccc2C(=O)C1(O)O
InChI Key
FEMOMIGRRWSMCU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H
Names and Synonyms
- Ninhydrin Synonym
- 1H-Indene-1,3(2H)-dione, 2,2-dihydroxy- Synonym
- 1,3-Indandione, 2,2-dihydroxy- Synonym
- 2,2-Dihydroxy-1H-indene-1,3(2H)-dione Synonym
- 2,2-Dihydroxy-1,3-indandione Synonym
- Ninhydrin Synonym
- Triketohydrindene hydrate Synonym
- 1H-Indene-1,2,3-trione, 2-hydrate Synonym
- Indane-1,2,3-trione monohydrate Synonym
- 2,3-Dihydro-2,2-dihydroxy-1,3-dioxo-1H-indene Synonym
- 2,2-Dihydroxy-1,3-dioxoindan Synonym
- 2,2-Dihydroxyindane-1,3-dione Synonym
- 2,2-Dihydroxyindene-1,3-dione Synonym
- 2,2-Dihydroxy-2,3-dihydro-1H-indene-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.14299999999997 g/mol | RDKit | |
| 178.143 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ninhydrin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C1(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H | CAS Common Chemistry |
| InChI Key | InChIKey=FEMOMIGRRWSMCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C (decomp) | CAS Common Chemistry |
| Name | Ninhydrin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | -0.2535 | RDKit |
| Molar Refractivity | 42.271600000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 178.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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 = 178.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O4.
