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Molecule
Pigment Orange 36
CAS: 12236-62-3 · C17H13ClN6O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12236-62-3
- Molecular Formula
- C17H13ClN6O5
- Molecular Mass
- 416.78 g/mol
Identifiers
CAS Registry Number
12236-62-3
SMILES
CC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(O)=Nc1ccc2nc(O)[nH]c2c1
InChI Key
DLQMNSDNQWLFSS-UHFFFAOYSA-N
InChI
InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)
Names and Synonyms
- Pigment Orange 36 Synonym
- Butanamide, 2-[2-(4-chloro-2-nitrophenyl)diazenyl]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo- Synonym
- C.I. Pigment Orange 36 Synonym
- Butanamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo- Synonym
- Acetoacetamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2-oxo-5-benzimidazolinyl)- Synonym
- 2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide Synonym
- Permanent Orange HL Synonym
- PV Orange HL Synonym
- Novoperm Orange HL 70 Synonym
- Pigment Orange 36 Synonym
- Lionogen Orange R Synonym
- Novoperm Orange HL Synonym
- Sunfast Orange 36 Synonym
- Symuler Fast Orange 4183H Synonym
- Sunfast 271-9136 Synonym
- Lysopac Orange 3620C Synonym
- PO 36 Synonym
- Kenalake Orange HP-RLO Synonym
- Novoperm Orange HL 70NF Synonym
- Novoperm Orange HL 70TS Synonym
- Novoperm Orange HL 71 Synonym
- Chromofine Orange 3700L Synonym
- Lionogen Orange R-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.78 g/mol | CAS Common Chemistry |
| 416.78100000000006 g/mol | RDKit | |
| 416.781 g/mol | RDKit | |
| 417.786 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2N1)NC(=O)C(N=NC3=CC=C(Cl)C=C3N(=O)=O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27) | CAS Common Chemistry |
| InChI Key | InChIKey=DLQMNSDNQWLFSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Orange 36 | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 166.42999999999998 Ų | RDKit |
| 166.43 Ų | RDKit | |
| 157.27 Ų | chempirical lib | |
| LogP | 4.159600000000002 | RDKit |
| 4.1596 | RDKit | |
| Molar Refractivity | 104.5737 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| Exact Mass | 416.06359519600005 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 = 416.78 g/mol. Edit any field — others recompute live.
