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Molecule
Propazine
CAS: 139-40-2 · C9H16ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-40-2
- Molecular Formula
- C9H16ClN5
- Molecular Mass
- 229.72 g/mol
Identifiers
CAS Registry Number
139-40-2
SMILES
CC(C)N=c1nc(Cl)[nH]c(=NC(C)C)[nH]1
InChI Key
WJNRPILHGGKWCK-UHFFFAOYSA-N
InChI
InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
Names and Synonyms
- Propazine Common Name
- 1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-bis(1-methylethyl)- Synonym
- s-Triazine, 2-chloro-4,6-bis(isopropylamino)- Synonym
- 1,3,5-Triazine-2,4-diamine, 6-chloro-N,N′-bis(1-methylethyl)- Synonym
- 6-Chloro-N2,N4-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine Synonym
- G 30028 Synonym
- Geigy 30,028 Synonym
- 2,4-Bis(isopropylamino)-6-chloro-s-triazine Synonym
- 2-Chloro-4,6-bis(isopropylamino)-s-triazine Synonym
- 2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine Synonym
- Plantulin Synonym
- Propazin Synonym
- Propazine Synonym
- Propazine (herbicide) Synonym
- Propasin Synonym
- Gesamil Synonym
- 2-Chloro-4-isopropylamino-6-isopropylamino-s-triazine Synonym
- Milogard Synonym
- s-Bis(isopropylamino)chlorotriazine Synonym
- Primatol P Synonym
- Prozinex Synonym
- NSC 26002 Synonym
- 2,4-Bis[(1-methylethyl)amino]-6-chloro-s-triazine Synonym
- 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.72 g/mol | CAS Common Chemistry |
| 229.71500000000003 g/mol | RDKit | |
| 229.715 g/mol | RDKit | |
| 229.712 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.162 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC=1N=C(N=C(N1)NC(C)C)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229.7 °C | CAS Common Chemistry |
| Name | Propazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.19 Ų | RDKit |
| LogP | 1.0093999999999999 | RDKit |
| 1.0094 | RDKit | |
| Molar Refractivity | 59.34640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 229.10942319199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
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| 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 = 229.72 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
