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Molecule
5,5′-Dichloro-3,3′-Dinitro[1,1′-Biphenyl]-2,2′-Diol
CAS: 10331-57-4 · C12H6Cl2N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10331-57-4
- Molecular Formula
- C12H6Cl2N2O6
- Molecular Mass
- 345.09 g/mol
Identifiers
CAS Registry Number
10331-57-4
SMILES
O=[N+]([O-])c1cc(Cl)cc(-c2cc(Cl)cc([N+](=O)[O-])c2O)c1O
InChI Key
XULACPAEUUWKFX-UHFFFAOYSA-N
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
Names and Synonyms
- 5,5′-Dichloro-3,3′-Dinitro[1,1′-Biphenyl]-2,2′-Diol Synonym
- [1,1′-Biphenyl]-2,2′-diol, 5,5′-dichloro-3,3′-dinitro- Synonym
- 2,2′-Biphenyldiol, 5,5′-dichloro-3,3′-dinitro- Synonym
- o,o′-Biphenol, 4,4′-dichloro-6,6′-dinitro- Synonym
- 5,5′-Dichloro-3,3′-dinitro[1,1′-biphenyl]-2,2′-diol Synonym
- 9015A Synonym
- 3,3′-Dinitro-5,5′-dichloro-o,o′-biphenol Synonym
- Bay 9015A Synonym
- 5,5′-Dichloro-2,2′-dihydroxy-3,3′-dinitrobiphenyl Synonym
- Bilevon Synonym
- Niclofolan Synonym
- Bilevon M Synonym
- Menichlopholan Synonym
- 2,2′-Dihydroxy-3,3′-dinitro-5,5′-dichlorodiphenyl Synonym
- 2,2′-Dihydroxy-3,3′-dinitro-5,5′-dichlorobiphenyl Synonym
- Menichlofolan Synonym
- 4,4′-Dichloro-6,6′-dinitro-o,o′-biphenol Synonym
- Bayer 9015 Synonym
- ME 3625 Synonym
- BAY 9015 Synonym
- 5,5′-Dichloro-3,3′-dinitro-2,2′-biphenyldiol Synonym
- Dertil Synonym
- Bilevon R Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.09 g/mol | CAS Common Chemistry |
| 345.0940000000001 g/mol | RDKit | |
| 345.094 g/mol | RDKit | |
| 345.088 g/mol | chempirical lib | |
| 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 |
| 126.74 Ų | RDKit | |
| 117.06 Ų | chempirical lib | |
| LogP | 3.8880000000000012 | RDKit |
| 3.888 | RDKit | |
| Molar Refractivity | 78.5364 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 343.9602912719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 345.09 g/mol. Edit any field — others recompute live.
