Back to Search
2′-Hydroxy-3′-Nitro[1,1′-Biphenyl]-3-Carboxylic Acid
CAS: 376591-95-6 | C13H9NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
376591-95-6
Molecular Formula:
C13H9NO5
Molecular Mass:
259.22 g/mol
Names and Synonyms:
2′-Hydroxy-3′-Nitro[1,1′-Biphenyl]-3-Carboxylic Acid
[1,1′-Biphenyl]-3-carboxylic acid, 2′-hydroxy-3′-nitro-
2′-Hydroxy-3′-nitro[1,1′-biphenyl]-3-carboxylic acid
3′-Nitro-2′-hydroxybiphenyl-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1
InChI:
InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17)
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 | 259.22 g/mol | CAS Common Chemistry |
| 259.217 g/mol | RDKit | |
| 259.04807238800004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(C1)C=2C=CC=C(C2O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JCFPSTQCDAZKJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′-Hydroxy-3′-nitro[1,1′-biphenyl]-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| LogP | 2.6656000000000004 | RDKit |
| Molar Refractivity | 67.15650000000001 | RDKit |
