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Myclobutanil
CAS: 88671-89-0 | C15H17ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88671-89-0
Molecular Formula:
C15H17ClN4
Molecular Mass:
288.78 g/mol
Names and Synonyms:
Myclobutanil
1H-1,2,4-Triazole-1-propanenitrile, α-butyl-α-(4-chlorophenyl)-
α-Butyl-α-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile
RH 3866
Myclobutanil
Systhane
HOE 39304F
Rally
Systhane 6 Flo
Nova W
Nova
Nu-Flow M
Nova (pesticide)
Systhane 12E
(±)-Myclobutanil
Nova 40W
Systhane 40W
Spectracide Immunox Multi-Purpose Fungicide
Eagle
Deccotanil
Laredo 25EC
Laredo 25EW
Fungiben
Mycloss Xtra
Rally 40WSP
Rally 40 WP
Systhane 20EW
Identifiers:
SMILES:
CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
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
Key Properties
Boiling Point
202-208 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
65.5 °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 | 288.78 g/mol | CAS Common Chemistry |
| 288.78200000000004 g/mol | RDKit | |
| 288.114174224 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Myclobutanil | CAS Common Chemistry |
| Boiling Point | 202-208 °C @ Press: 1 Torr | 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 |
| 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 |
| Molar Refractivity | 78.29000000000003 | RDKit |
