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Molecule
Myclobutanil
CAS: 88671-89-0 · C15H17ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88671-89-0
- Molecular Formula
- C15H17ClN4
- Molecular Mass
- 288.78 g/mol
Identifiers
CAS Registry Number
88671-89-0
SMILES
CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChI Key
HZJKXKUJVSEEFU-UHFFFAOYSA-N
InChI
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
Names and Synonyms
- Myclobutanil Synonym
- 1H-1,2,4-Triazole-1-propanenitrile, α-butyl-α-(4-chlorophenyl)- Synonym
- α-Butyl-α-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile Synonym
- RH 3866 Synonym
- Myclobutanil Synonym
- Systhane Synonym
- HOE 39304F Synonym
- Rally Synonym
- Systhane 6 Flo Synonym
- Nova W Synonym
- Nova Synonym
- Nu-Flow M Synonym
- Nova (pesticide) Synonym
- Systhane 12E Synonym
- (±)-Myclobutanil Synonym
- Nova 40W Synonym
- Systhane 40W Synonym
- Spectracide Immunox Multi-Purpose Fungicide Synonym
- Eagle Synonym
- Deccotanil Synonym
- Laredo 25EC Synonym
- Laredo 25EW Synonym
- Fungiben Synonym
- Mycloss Xtra Synonym
- Rally 40WSP Synonym
- Rally 40 WP Synonym
- Systhane 20EW Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.78 g/mol | CAS Common Chemistry |
| 288.78200000000004 g/mol | RDKit | |
| 288.782 g/mol | RDKit | |
| 289.787 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Myclobutanil | CAS Common Chemistry |
| Canonical SMILES | N#CC(C1=CC=C(Cl)C=C1)(CN2N=CN=C2)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZJKXKUJVSEEFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | Myclobutanil | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.5 Ų | RDKit |
| LogP | 3.583280000000002 | RDKit |
| 3.5833 | RDKit | |
| Molar Refractivity | 78.29000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 288.114174224 g/mol | RDKit |
| Boiling Point | 202-208 °C @ 1 Torr | CAS Common Chemistry |
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 = 288.78 g/mol. Edit any field — others recompute live.
