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Molecule
Indophenol
CAS: 500-85-6 · C12H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-85-6
- Molecular Formula
- C12H9NO2
- Molecular Mass
- 199.21 g/mol
Identifiers
CAS Registry Number
500-85-6
SMILES
O=C1C=CC(=Nc2ccc(O)cc2)C=C1
InChI Key
RSAZYXZUJROYKR-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H
Names and Synonyms
- Indophenol Common Name
- 2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]- Synonym
- Indophenol Synonym
- 4-[(4-Hydroxyphenyl)imino]-2,5-cyclohexadien-1-one Synonym
- Benzenoneindophenol Synonym
- Phenolindophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.21 g/mol | CAS Common Chemistry |
| 199.20900000000003 g/mol | RDKit | |
| 199.209 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indophenol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=NC2=CC=C(O)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=RSAZYXZUJROYKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Phenolindophenol | CAS Common Chemistry |
| Indophenol | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.1597999999999997 | RDKit |
| 2.1598 | RDKit | |
| Molar Refractivity | 58.48880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.063328528 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
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MW = 199.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2.
