Back to Search
Resorufin
CAS: 635-78-9 | C12H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635-78-9
Molecular Formula:
C12H7NO3
Molecular Mass:
213.19 g/mol
Names and Synonyms:
Resorufin
3H-Phenoxazin-3-one, 7-hydroxy-
Resorufin
7-Hydroxy-3H-phenoxazin-3-one
Resorufine
7-Hydroxyphenoxazin-3-one
7-Hydroxyphenoxaz-3-one
NSC 12097
Resofurin
Identifiers:
SMILES:
O=c1ccc2nc3ccc(O)cc3oc-2c1
InChI:
InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
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 | 213.19 g/mol | CAS Common Chemistry |
| 213.192 g/mol | RDKit | |
| 213.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2=NC=3C=CC(O)=CC3OC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H | CAS Common Chemistry |
| InChI Key | InChIKey=HSSLDCABUXLXKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Resorufin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| LogP | 1.9984000000000002 | RDKit |
| Molar Refractivity | 58.56580000000001 | RDKit |
