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Diathol BS
CAS: 135-65-9 | C17H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 135-65-9
- Molecular Formula
- C17H12N2O4
- Molecular Mass
- 308.29 g/mol
Identifiers
CAS Registry Number
135-65-9
SMILES
O=[N+]([O-])c1cccc(N=C(O)c2cc3ccccc3cc2O)c1
InChI Key
YZJSKRBKHCLMQC-UHFFFAOYSA-N
InChI
InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)
Names and Synonyms
- Diathol BS Synonym
- 3-Hydroxy-N-(3-Nitrophenyl)-2-Naphthalenecarboxamide Synonym
- 2-Naphthalenecarboxamide, 3-hydroxy-N-(3-nitrophenyl)- Synonym
- 2-Naphthanilide, 3-hydroxy-3′-nitro- Synonym
- 3-Hydroxy-N-(3-nitrophenyl)-2-naphthalenecarboxamide Synonym
- C.I. 37515 Synonym
- Acco Naphthol AS-BS Synonym
- Acna Naphthol M Synonym
- Amanil Naphthol AS-BS Synonym
- Amarthol AS-BS Synonym
- Anthonaphthol AS-BS Synonym
- Azoground BS Synonym
- Azoic Coupling Component 17 Synonym
- Azonaphtol MNA Synonym
- Azotol MNA Synonym
- Brenthol MN Synonym
- Celcot RM Synonym
- Cibanaphthol RM Synonym
- C.I. Azoic Coupling Component 17 Synonym
- Daito Grounder BS Synonym
- Dragonthol BS Synonym
- Hiltonaphthol AS-BS Synonym
- 3-Hydroxy-3′-nitro-2-naphthanilide Synonym
- Irganaphthol RM Synonym
- Kambothol ASBS Synonym
- Mitsui Naphthozol BS Synonym
- Naftolo MBS Synonym
- Naphtanilide BS Synonym
- Naphtazol B Synonym
- Naphthanil BS Synonym
- Naphthoide BS Synonym
- Naphthol AS-BS Dispersible Synonym
- Naphthol AS-BS Supra Synonym
- Naphtoelan BS Synonym
- Naphtol AS-BS Synonym
- Naphtol AS-BS Supra Synonym
- Naptanilide BS Supra Synonym
- Solunaptol MNL Synonym
- Tulathol AS-BS Synonym
- Ultrazol IV-BS Synonym
- Naphthol AS-BS Synonym
- 2-Hydroxy-3′-nitro-3-naphthanilide Synonym
- 2-Hydroxy-3-naphthoic acid 3-nitroanilide Synonym
- 2-Hydroxy-N-(3-nitrophenyl)-3-naphthamide Synonym
- 2-Hydroxy-3-naphthoic acid m-nitroanilide Synonym
- NSC 37168 Synonym
- Conazoic AL Synonym
- Scarlet Base VD Synonym
- Anarthol AS-BS Synonym
- Hebeithol AS-BS Synonym
- Kiwa Grounder BS Synonym
- Dycosthol AS-BS Synonym
- Naftol AS-BS Synonym
- Napthol ASBS Synonym
- C.I. Azo Coupling Comp. 17 Synonym
- N-(3-Nitrophenyl)-3-hydroxynaphthalene-2-carboxamide Synonym
- 3-Hydroxy-N-(3-nitrophenyl)-2-naphthamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.29 g/mol | CAS Common Chemistry |
| 308.293 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)N(=O)=O)C2=CC=3C=CC=CC3C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21) | CAS Common Chemistry |
| InChI Key | InChIKey=YZJSKRBKHCLMQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-244 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 3-Hydroxy-N-(3-nitrophenyl)-2-naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 95.96000000000001 Ų | RDKit |
| 95.96 Ų | RDKit | |
| 91.12 Ų | chempirical lib | |
| LogP | 4.089900000000001 | RDKit |
| 4.0899 | RDKit | |
| Molar Refractivity | 87.53500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 308.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
