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5,5′-Dichloro-3,3′-Dinitro[1,1′-Biphenyl]-2,2′-Diol
CAS: 10331-57-4 | C12H6Cl2N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10331-57-4
Molecular Formula:
C12H6Cl2N2O6
Molecular Mass:
345.09 g/mol
Names and Synonyms:
5,5′-Dichloro-3,3′-Dinitro[1,1′-Biphenyl]-2,2′-Diol
[1,1′-Biphenyl]-2,2′-diol, 5,5′-dichloro-3,3′-dinitro-
2,2′-Biphenyldiol, 5,5′-dichloro-3,3′-dinitro-
o,o′-Biphenol, 4,4′-dichloro-6,6′-dinitro-
5,5′-Dichloro-3,3′-dinitro[1,1′-biphenyl]-2,2′-diol
9015A
3,3′-Dinitro-5,5′-dichloro-o,o′-biphenol
Bay 9015A
5,5′-Dichloro-2,2′-dihydroxy-3,3′-dinitrobiphenyl
Bilevon
Niclofolan
Bilevon M
Menichlopholan
2,2′-Dihydroxy-3,3′-dinitro-5,5′-dichlorodiphenyl
2,2′-Dihydroxy-3,3′-dinitro-5,5′-dichlorobiphenyl
Menichlofolan
4,4′-Dichloro-6,6′-dinitro-o,o′-biphenol
Bayer 9015
ME 3625
BAY 9015
5,5′-Dichloro-3,3′-dinitro-2,2′-biphenyldiol
Dertil
Bilevon R
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)cc(-c2cc(Cl)cc([N+](=O)[O-])c2O)c1O
InChI:
InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H
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 | 345.09 g/mol | CAS Common Chemistry |
| 345.0940000000001 g/mol | RDKit | |
| 343.9602912719999 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(Cl)C=C(C1O)C=2C=C(Cl)C=C(C2O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H | CAS Common Chemistry |
| InChI Key | InChIKey=XULACPAEUUWKFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,5′-Dichloro-3,3′-dinitro[1,1′-biphenyl]-2,2′-diol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.74000000000001 Ų | RDKit |
| LogP | 3.8880000000000012 | RDKit |
| Molar Refractivity | 78.5364 | RDKit |
