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Fast Blue Bb
CAS: 120-00-3 | C17H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-00-3
Molecular Formula:
C17H20N2O3
Molecular Mass:
300.36 g/mol
Names and Synonyms:
Fast Blue Bb
Benzamide, N-(4-amino-2,5-diethoxyphenyl)-
Benzanilide, 4′-amino-2′,5′-diethoxy-
N-(4-Amino-2,5-diethoxyphenyl)benzamide
Blue Salt NBB
Brentamine Fast Blue 2B Base
Brentamine Fast Blue BB Base
Fast Blue EB Base
Spectrolene Blue BB
4-Amino-1-(benzoylamino)-3,6-diethoxybenzene
1-Amino-4-(benzoylamino)-2,5-diethoxybenzene
2,5-Diethoxy-4-benzamidoaniline
Fast Blue BB
4-Benzamido-2,5-diethoxyaniline
NSC 37184
Identifiers:
SMILES:
CCOc1cc(N=C(O)c2ccccc2)c(OCC)cc1N
InChI:
InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)
Key Properties
Melting Point
101 °C
CAS Common Chemistry
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 | 300.36 g/mol | CAS Common Chemistry |
| 300.35800000000006 g/mol | RDKit | |
| 300.1473925 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=C(OCC)C(N)=CC1OCC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=CNXZLZNEIYFZGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Fast Blue BB | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.07 Ų | RDKit |
| LogP | 3.7025000000000023 | RDKit |
| Molar Refractivity | 88.46020000000006 | RDKit |
