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Molecule
Pigment Red 31
CAS: 6448-96-0 · C31H23N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6448-96-0
- Molecular Formula
- C31H23N5O6
- Molecular Mass
- 561.55 g/mol
Identifiers
CAS Registry Number
6448-96-0
SMILES
COc1ccc(C(O)=Nc2ccccc2)cc1N=Nc1c(O)c(C(O)=Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
InChI Key
GLZGTQYOWXFUNZ-UHFFFAOYSA-N
InChI
InChI=1S/C31H23N5O6/c1-42-27-15-14-20(30(38)32-21-9-3-2-4-10-21)17-26(27)34-35-28-24-13-6-5-8-19(24)16-25(29(28)37)31(39)33-22-11-7-12-23(18-22)36(40)41/h2-18,37H,1H3,(H,32,38)(H,33,39)
Names and Synonyms
- Pigment Red 31 Synonym
- 2-Naphthalenecarboxamide, 3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-N-(3-nitrophenyl)- Synonym
- C.I. Pigment Red 31 Synonym
- 2-Naphthalenecarboxamide, 3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-N-(3-nitrophenyl)- Synonym
- 3-Hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-N-(3-nitrophenyl)-2-naphthalenecarboxamide Synonym
- C.I. 12360 Synonym
- Naftol Red RN 1560 Synonym
- Naphthol Violet D 3409 Synonym
- Polymo Rose FBL Synonym
- Vulcan Fast Bordeaux B Synonym
- Pigment Violet RB Synonym
- C.I. Pigment Red 212 Synonym
- Pigment Red 31 Synonym
- Naphthol Red 31 Synonym
- KET Red 308 Synonym
- Symuler Fast Red 4085 Synonym
- PR 31 Synonym
- Naphthol Red FB Synonym
- Lightfast Peach Red Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 561.55 g/mol | CAS Common Chemistry |
| 561.5540000000003 g/mol | RDKit | |
| 561.554 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=CC(=C5)N(=O)=O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C31H23N5O6/c1-42-27-15-14-20(30(38)32-21-9-3-2-4-10-21)17-26(27)34-35-28-24-13-6-5-8-19(24)16-25(29(28)37)31(39)33-22-11-7-12-23(18-22)36(40)41/h2-18,37H,1H3,(H,32,38)(H,33,39) | CAS Common Chemistry |
| InChI Key | InChIKey=GLZGTQYOWXFUNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 31 | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 162.5 Ų | RDKit |
| 157.66 Ų | chempirical lib | |
| LogP | 8.150200000000005 | RDKit |
| 8.1502 | RDKit | |
| Molar Refractivity | 159.97279999999978 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0323 | RDKit |
| 0.03 | chempirical lib | |
| Exact Mass | 561.1648334559999 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 = 561.55 g/mol. Edit any field — others recompute live.
