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1-Phenylisatin
CAS: 723-89-7 | C14H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
723-89-7
Molecular Formula:
C14H9NO2
Molecular Mass:
223.23 g/mol
Names and Synonyms:
1-Phenylisatin
1H-Indole-2,3-dione, 1-phenyl-
Indole-2,3-dione, 1-phenyl-
Isatin, 1-phenyl-
1-Phenyl-1H-indole-2,3-dione
1-Phenylisatin
N-Phenylisatin
NSC 100013
1-Phenyl-2,3-indolinedione
1-Phenylindole-2,3-dione
1-Phenyl-2,3-dihydro-1H-indole-2,3-dione
Identifiers:
SMILES:
O=C1C(=O)N(c2ccccc2)c2ccccc21
InChI:
InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H
Key Properties
Melting Point
138 °C
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 | 223.23 g/mol | CAS Common Chemistry |
| 223.231 g/mol | RDKit | |
| 223.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)N(C=2C=CC=CC2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=UWCPWBIMRYXUOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 1-Phenylisatin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.547600000000001 | RDKit |
| Molar Refractivity | 64.36050000000003 | RDKit |
