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Molecule
3-[[2-(Acetyloxy)Ethyl][4-[2-(2,6-Dichloro-4-Nitrophenyl)Diazenyl]Phenyl]Amino]Propanenitrile
CAS: 12223-23-3 · C19H17Cl2N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12223-23-3
- Molecular Formula
- C19H17Cl2N5O4
- Molecular Mass
- 450.28 g/mol
Identifiers
CAS Registry Number
12223-23-3
SMILES
CC(=O)OCCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChI Key
ROPYWXVRNREIQD-UHFFFAOYSA-N
InChI
InChI=1S/C19H17Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12H,2,8-10H2,1H3
Names and Synonyms
- 3-[[2-(Acetyloxy)Ethyl][4-[2-(2,6-Dichloro-4-Nitrophenyl)Diazenyl]Phenyl]Amino]Propanenitrile Systematic Name
- 3-[[2-(Acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]propanenitrile Synonym
- Propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]- Synonym
- Propionitrile, 3-[p-[(2,6-dichloro-4-nitrophenyl)azo]-N-(2-hydroxyethyl)anilino]-, acetate (ester) Synonym
- Propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[(2,6-dichloro-4-nitrophenyl)azo]phenyl]amino]- Synonym
- Propionitrile, 3-[p-[(2,6-dichloro-4-nitrophenyl)azo]-N-(2-hydroxyethyl)anilino]-, acetate Synonym
- 4-[N-((β-Cyanoethyl)-N-β-acetoxyethyl)amino]-2′,6′-dichloro-4′-nitroazobenzene Synonym
- C.I. Disperse Orange 30 Synonym
- Tersetile Brown GRL Synonym
- Tersetile Yellow Brown GRL Synonym
- Foron Yellow Brown S 2RFL Synonym
- Disperse Orange 30 Synonym
- Synten Golden Brown P 2R Synonym
- Synten Golden Brown P 2RL Synonym
- Sumikaron Yellow Brown S 2RL Synonym
- Kayalon Polyester Yellow Brown 2RL-S Synonym
- Fantagen Brown 4GL Synonym
- Dispersol Orange C-R Synonym
- Tulasteron Fast Yellow Brown GR-C Synonym
- Disperse Brown Yellow 2RFL Synonym
- Dianix Yellow Brown 2R-FS Synonym
- Terasil Yellow Brown 2RFL Synonym
- Foron Yellow Brown S 2RFLI Synonym
- Serilene Yellow Brown R-LS Synonym
- Serene Disperse Orange 20 Synonym
- Disperse Yellow Brown 2AE Synonym
- Disperse Yellow Brown S 2RFL Synonym
- Disperse Orange S 4RL Synonym
- Dianix Yellow Brown S 2R Synonym
- Disperse Orange WXF Synonym
- Lonsperse Orange S 4RL Synonym
- C.I. Disperse Brown 9 Synonym
- C.I. 11119 Synonym
- Disperse Brown 9 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.28 g/mol | CAS Common Chemistry |
| 450.28200000000015 g/mol | RDKit | |
| 450.282 g/mol | RDKit | |
| 450.276 g/mol | chempirical lib | |
| Canonical SMILES | N#CCCN(C1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)N(=O)=O)C=C1)CCOC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12H,2,8-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ROPYWXVRNREIQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[2-(Acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.19 Ų | RDKit |
| LogP | 5.600180000000004 | RDKit |
| 5.6002 | RDKit | |
| Molar Refractivity | 112.81040000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 449.065759384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 450.28 g/mol. Edit any field — others recompute live.
