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Variamine Blue
CAS: 3566-44-7 | C13H15ClN2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3566-44-7
Molecular Formula:
C13H15ClN2O
Molecular Mass:
250.73 g/mol
Names and Synonyms:
Variamine Blue
1,4-Benzenediamine, N1-(4-methoxyphenyl)-, hydrochloride (1:1)
p-Phenylenediamine, N-(p-methoxyphenyl)-, monohydrochloride
1,4-Benzenediamine, N-(4-methoxyphenyl)-, monohydrochloride
Variamine Blue
Variamine Blue B hydrochloride
4-Amino-4′-methoxydiphenylamine monohydrochloride
N-(4-Methoxyphenyl)-p-phenylenediamine monohydrochloride
1-N-(4-Methoxyphenyl)benzene-1,4-diamine hydrochloride
Identifiers:
SMILES:
COc1ccc(Nc2ccc(N)cc2)cc1.Cl
InChI:
InChI=1S/C13H14N2O.ClH/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11;/h2-9,15H,14H2,1H3;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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.73 g/mol | CAS Common Chemistry |
| 250.729 g/mol | RDKit | |
| 250.08729078 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1)NC2=CC=C(N)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O.ClH/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11;/h2-9,15H,14H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HPQQXLXIGHOKNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Variamine Blue | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 3.4428000000000014 | RDKit |
| Molar Refractivity | 74.37910000000002 | RDKit |
