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Indigo Blue
CAS: 482-89-3 | C16H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
482-89-3
Molecular Formula:
C16H10N2O2
Molecular Weight:
262.26800000000003 g/mol
Names and Synonyms:
Indigo Blue
3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
[Δ2,2′-Biindoline]-3,3′-dione
Indigo Pure BASF
2-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
11669 Blue
C.I. 73000
[Δ2,2′(3H,3′H)-Biindole]-3,3′-dione
Δ2,2′-Bipseudoindoxyl
D+C Blue No. 6
C.I. Vat Blue 1
Diindogen
Indigo J
Indigo N
Indigo P
Indigo Ciba
Indigo Ciba SL
Indigo NAC
Indigo NACCO
Indigo PLN
Indigo Powder W
Indigo Pure BASF Powder K
Indigo Synthetic
Indigotin
Indigo VS
Lithosol Deep Blue B
Mitsui Indigo Paste
Mitsui Indigo Pure
Monolite Fast Navy Blue BV
Synthetic indigo
Synthetic Indigo TS
Vulcafix Blue R
Vulcafor Blue A
Vulcanosine Dark Blue L
Vulcol Fast Blue GL
Vynamon Blue A
Vat Blue 1
Indigo
Blue No. 201
Cystoceva
Indigo Blue
D and C Blue No. 6
Indigotin (natural)
Indigotine
C.I. Pigment Blue 66
Pigment Indigo
Pigment Indigo V
Pigment Blue 66
C Blue 22
Natural blue indigotin
C.I. Natural Blue 1
Natural Blue 1
Mitsui Indigo Pure EXN
Japan Blue 201
Vat Dark Blue VB
D&C Blue No. 6
Reduced Dark Blue VB
Dystar Indigo Gr
2,2′-Bis(2,3-dihydro-3-oxoindolylidene)
Bezema Indigo AXX-FL
AXX-FL
2,2′-Biindolylidene-3,3′-dione
2-(3-Oxo-1H-indol-2-ylidene)-1H-indol-3-one
AT 01
Dystar Indigo Gran
Identifiers:
SMILES:
O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21
InChI:
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H
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
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 262.26800000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 262.07422756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.2 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.8148 | RDKit |
| molecular_mass | 262.27 g/mol | Legacy Database |
| density | 1.35 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2NC1=C3NC=4C=CC=CC4C3=O None | Legacy Database |
| cas-density | 1.35 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H None | Legacy Database |
| cas-inchi-key | InChIKey=COHYTHOBJLSHDF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 390 °C (decomp) None | Legacy Database |
| cas-name | Indigo Blue None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 75.81640000000002 | RDKit |
