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Benomyl
CAS: 17804-35-2 | C14H18N4O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
17804-35-2
Molecular Formula:
C14H18N4O3
Molecular Mass:
290.32 g/mol
Names and Synonyms:
Benomyl
Carbamic acid, N-[1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]-, methyl ester
Benomyl
Benlate 50W
BBC
Benlate
Du Pont 1991
Benlate 50
Fundazol
NS 02 (fungicide)
MBC
Uzgen
Tersan 1991
BC 6597
Fungochrom
Agrocit
NS 02
Benomyl-Imex
Fundazol 50WP
Kribenomyl
Benomil
Zetamil
NSC 263489
Marvel
Safomyl
Benlate WP
Benlate 50WP
Benfungin
Benfungin WP
Minelate 50WG
2-Benzimidazolecarbamic acid, 1-(butylcarbamoyl)-, methyl ester
Carbamic acid, [1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]-, methyl ester
Fungicide D-1991
Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate
Methyl 1-(butylcarbamoyl)-2-benzimidazolylcarbamate
Identifiers:
SMILES:
CCCCN=C(O)n1c(N=C(O)OC)nc2ccccc21
InChI:
InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
Key Properties
Melting Point
140 °C (decomp)
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 | 290.32 g/mol | CAS Common Chemistry |
| 290.323 g/mol | RDKit | |
| 290.13789043599996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benomyl | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC=CC2N1C(=O)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) | CAS Common Chemistry |
| InChI Key | InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C (decomp) | CAS Common Chemistry |
| Name | Benomyl | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.23 Ų | RDKit |
| LogP | 2.790400000000001 | RDKit |
| Molar Refractivity | 81.70260000000006 | RDKit |
