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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
Names and Synonyms:
Pigment Red 31
2-Naphthalenecarboxamide, 3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-N-(3-nitrophenyl)-
C.I. Pigment Red 31
2-Naphthalenecarboxamide, 3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-N-(3-nitrophenyl)-
3-Hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-N-(3-nitrophenyl)-2-naphthalenecarboxamide
C.I. 12360
Naftol Red RN 1560
Naphthol Violet D 3409
Polymo Rose FBL
Vulcan Fast Bordeaux B
Pigment Violet RB
C.I. Pigment Red 212
Pigment Red 31
Naphthol Red 31
KET Red 308
Symuler Fast Red 4085
PR 31
Naphthol Red FB
Lightfast Peach Red
Identifiers:
SMILES:
COc1ccc(C(O)=Nc2ccccc2)cc1N=Nc1c(O)c(C(O)=Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 561.55 g/mol | CAS Common Chemistry |
| 561.5540000000003 g/mol | RDKit | |
| 561.1648334559999 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 |
| LogP | 8.150200000000005 | RDKit |
| Molar Refractivity | 159.97279999999978 | RDKit |
