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Molecule
Pigment Red 8
CAS: 6410-30-6 · C24H17ClN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6410-30-6
- Molecular Formula
- C24H17ClN4O4
- Molecular Mass
- 460.88 g/mol
Identifiers
CAS Registry Number
6410-30-6
SMILES
Cc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2ccc(Cl)cc2)cc2ccccc12
InChI Key
ITHKKUPWEBSLAJ-UHFFFAOYSA-N
InChI
InChI=1S/C24H17ClN4O4/c1-14-6-11-18(29(32)33)13-21(14)27-28-22-19-5-3-2-4-15(19)12-20(23(22)30)24(31)26-17-9-7-16(25)8-10-17/h2-13,30H,1H3,(H,26,31)
Names and Synonyms
- Pigment Red 8 Common Name
- 2-Naphthalenecarboxamide, N-(4-chlorophenyl)-3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazenyl]- Synonym
- C.I. Pigment Red 8 Synonym
- 2-Naphthalenecarboxamide, N-(4-chlorophenyl)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)azo]- Synonym
- N-(4-Chlorophenyl)-3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazenyl]-2-naphthalenecarboxamide Synonym
- C.I. 12335 Synonym
- Confast Crimson 4R Synonym
- Fast Red F4R Synonym
- Irgalite Red 4RS Synonym
- Irgalite Red 4RSX Synonym
- Kromon Red 4R Synonym
- Monolite Red 4R Synonym
- Naftol Red RN 1510 Synonym
- Pigment Red F 4R Synonym
- Pigment Red 4R Synonym
- Recolite Fast Red 4R Synonym
- Sanyo Rubine FR Synonym
- Segnale Light Red 4RS Synonym
- Siloton Red F 4R Synonym
- Syton Fast Red 4R Synonym
- Versal Fast Red F 4R Synonym
- Pigment Red 8 Synonym
- Sico Fast Red P 4R Synonym
- Permanent Red F 4R Synonym
- PR 8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.88 g/mol | CAS Common Chemistry |
| 460.87700000000007 g/mol | RDKit | |
| 460.877 g/mol | RDKit | |
| 460.874 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)N(=O)=O)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C24H17ClN4O4/c1-14-6-11-18(29(32)33)13-21(14)27-28-22-19-5-3-2-4-15(19)12-20(23(22)30)24(31)26-17-9-7-16(25)8-10-17/h2-13,30H,1H3,(H,26,31) | CAS Common Chemistry |
| InChI Key | InChIKey=ITHKKUPWEBSLAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 8 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 117.19 Ų | RDKit |
| 112.35 Ų | chempirical lib | |
| LogP | 7.083120000000004 | RDKit |
| 7.0831 | RDKit | |
| Molar Refractivity | 127.0274 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0417 | RDKit |
| 0.04 | chempirical lib | |
| Exact Mass | 460.093832704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 460.88 g/mol. Edit any field — others recompute live.
