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Molecule
Prodiamine
CAS: 29091-21-2 · C13H17F3N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29091-21-2
- Molecular Formula
- C13H17F3N4O4
- Molecular Mass
- 350.30 g/mol
Identifiers
CAS Registry Number
29091-21-2
SMILES
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
InChI Key
RSVPPPHXAASNOL-UHFFFAOYSA-N
InChI
InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3
Names and Synonyms
- Prodiamine Common Name
- 1,3-Benzenediamine, 2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)- Synonym
- Toluene-2,4-diamine, α,α,α-trifluoro-3,5-dinitro-N4,N4-dipropyl- Synonym
- 2,6-Dinitro-N1,N1-dipropyl-4-(trifluoromethyl)-1,3-benzenediamine Synonym
- N3,N3-Dipropyl-2,4-dinitro-6-trifluoromethyl-1,3-phenylenediamine Synonym
- Prodiamine Synonym
- Endurance Synonym
- Barricade Synonym
- Barricade (herbicide) Synonym
- Kusablock Synonym
- Factor Synonym
- Endurance (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.30 g/mol | CAS Common Chemistry |
| 350.2970000000001 g/mol | RDKit | |
| 350.297 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Prodiamine | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(N)=C(C1N(CCC)CCC)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RSVPPPHXAASNOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | Prodiamine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 115.53999999999999 Ų | RDKit |
| 115.54 Ų | RDKit | |
| 105.63 Ų | chempirical lib | |
| LogP | 3.730400000000002 | RDKit |
| 3.7304 | RDKit | |
| Molar Refractivity | 81.96020000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 350.120189684 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.
External Resources
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MW = 350.30 g/mol. Edit any field — others recompute live.
