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Chrysoidine
CAS: 532-82-1 | C12H13ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-82-1
Molecular Formula:
C12H13ClN4
Molecular Weight:
248.717 g/mol
Names and Synonyms:
Chrysoidine
1,3-Benzenediamine, 4-(2-phenyldiazenyl)-, hydrochloride (1:1)
C.I. Basic Orange 2, monohydrochloride
C.I. Basic Orange 2
1,3-Benzenediamine, 4-(phenylazo)-, monohydrochloride
C.I. 11270
Astra Chrysoidine R
Brasilazina Orange Y
Calcozine Orange YS
Chrysoidine
Chrysoidine A
Chrysoidine G
Chrysoidine J
Chrysoidine Y
Chrysoidine Y Crystals
Chrysoidine C
Chrysoidine B
Chrysoidine M
Chrysoidine GN
Chrysoidine GS
Chrysoidine HR
Chrysoidine orange
Chrysoidine PRL
Chrysoidine PRR
Chrysoidine SL
Chrysoidine Y Special
Chrysoidine SS
Chrysoidine YL
Chrysoidine YN
Chrysoidin FB
2,4-Diaminoazobenzene hydrochloride
Diazocard Chrysoidine G
Leather Orange HR
Nippon Kagaku Chrysoidine
Pure Chrysoidine YBH
Sugai Chrysoidine
Tertrophene Brown CG
Chrysoidin
Chrysoidine II
Chrysoidine hydrochloride
Atlantic Chrysoidine Y
Verona Chrysoidine GN
Basic Orange 2
Basonyl Orange 200
Chrysodine
Identifiers:
SMILES:
Cl.Nc1ccc(N=Nc2ccccc2)c(N)c1
InChI:
InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 248.72 g/mol | Legacy Database |
| cas-boiling-point | 2262 °C None | Legacy Database |
| cas-canonical-smile | Cl.N(=NC1=CC=C(N)C=C1N)C=2C=CC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=MCTQNEBFZMBRSQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 118-118.5 °C None | Legacy Database |
| cas-name | Chrysoidine None | Legacy Database |
| LogP | 3.688200000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 248.717 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 248.08287409599998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.75999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 73.13280000000002 | RDKit |
